REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pe5_1_B DATA FIRST_RESID 101 DATA SEQUENCE TLIKDPXVLN IXLFGSDERP GETGYGRSDT XXLLSIDNRN KKLKLTSFXR DATA SEQUENCE DTYVNVPEWG DTKLTHAYSY GGPALAIETI ERNFGIDIDR YAVVYFDTFP DATA SEQUENCE GIVDTLGGIE VEXTQTEADV XNESVGPEFA NFTEGKNTLN GATALVYVRI DATA SEQUENCE RYGVGDDFGR TQRQRDFXLQ VLNKVKGTRD VGTLLTLLTK ILPGVTTNIS DATA SEQUENCE VNEXAGLAGG AISSYXDYPX YQFRLPEDGA FSAVDVDAGN VLAIDDWDAA DATA SEQUENCE REHLQRFIYE DTVDPIYGPS TETYGSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 101 T HA 0.000 nan 4.350 nan 0.000 0.228 101 T C 0.000 174.694 174.700 -0.009 0.000 1.109 101 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 101 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 102 L N 2.420 123.642 121.223 -0.002 0.000 2.436 102 L HA 0.544 4.884 4.340 0.000 0.000 0.265 102 L C -0.028 176.823 176.870 -0.032 0.000 1.168 102 L CA -0.602 54.242 54.840 0.008 0.000 0.815 102 L CB 0.647 42.723 42.059 0.027 0.000 1.109 102 L HN 0.432 nan 8.230 nan 0.000 0.462 103 I N 2.692 123.226 120.570 -0.060 0.000 2.365 103 I HA 0.253 4.423 4.170 0.000 0.000 0.291 103 I C 0.026 175.985 176.117 -0.264 0.000 1.004 103 I CA 0.104 61.275 61.300 -0.216 0.000 1.311 103 I CB 1.062 38.859 38.000 -0.338 0.000 1.401 103 I HN 0.518 nan 8.210 nan 0.000 0.491 104 K N 4.539 124.789 120.400 -0.250 0.000 2.502 104 K HA 0.440 4.761 4.320 0.000 0.000 0.257 104 K C -1.939 174.652 176.600 -0.015 0.000 0.938 104 K CA -0.655 55.591 56.287 -0.069 0.000 0.819 104 K CB 1.942 34.444 32.500 0.004 0.000 1.333 104 K HN 0.444 nan 8.250 nan 0.000 0.434 105 D N 4.162 124.656 120.400 0.155 0.000 2.616 105 D HA 0.363 5.003 4.640 0.000 0.000 0.238 105 D C -2.580 173.798 176.300 0.130 0.000 1.354 105 D CA -1.526 52.572 54.000 0.163 0.000 0.970 105 D CB 1.889 42.873 40.800 0.307 0.000 1.369 105 D HN 0.166 nan 8.370 nan 0.000 0.585 109 L N 4.335 125.537 121.223 -0.036 0.000 2.261 109 L HA 0.574 4.914 4.340 0.000 0.000 0.289 109 L C 0.106 176.966 176.870 -0.016 0.000 1.059 109 L CA -0.323 54.508 54.840 -0.015 0.000 0.816 109 L CB 0.690 42.723 42.059 -0.042 0.000 1.191 109 L HN 0.504 nan 8.230 nan 0.000 0.431 110 N N 4.974 123.694 118.700 0.033 0.000 2.500 110 N HA 0.393 5.133 4.740 0.000 0.000 0.236 110 N C -0.226 175.320 175.510 0.060 0.000 1.022 110 N CA -0.246 52.834 53.050 0.050 0.000 0.935 110 N CB 1.322 39.867 38.487 0.097 0.000 1.147 110 N HN 0.372 nan 8.380 nan 0.000 0.512 114 F N 0.448 120.444 119.950 0.078 0.000 2.508 114 F HA 0.782 5.309 4.527 0.000 0.000 0.325 114 F C 0.839 176.644 175.800 0.010 0.000 1.090 114 F CA -0.633 57.366 58.000 -0.001 0.000 0.945 114 F CB 2.305 41.260 39.000 -0.076 0.000 1.156 114 F HN 0.365 nan 8.300 nan 0.000 0.463 115 G N 0.622 109.551 108.800 0.215 0.000 2.470 115 G HA2 0.514 4.474 3.960 0.000 0.000 0.320 115 G HA3 0.514 4.474 3.960 0.000 0.000 0.320 115 G C -1.455 173.532 174.900 0.146 0.000 1.245 115 G CA -0.635 44.662 45.100 0.329 0.000 0.935 115 G HN 0.637 nan 8.290 nan 0.000 0.476 116 S N 0.661 116.324 115.700 -0.061 0.000 2.546 116 S HA 0.397 4.867 4.470 0.000 0.000 0.272 116 S C -1.080 173.138 174.600 -0.637 0.000 1.140 116 S CA -0.626 57.360 58.200 -0.357 0.000 0.920 116 S CB 2.226 65.314 63.200 -0.187 0.000 1.083 116 S HN 0.447 nan 8.310 nan 0.000 0.476 117 D N 2.764 122.605 120.400 -0.932 0.000 2.463 117 D HA 0.249 4.889 4.640 0.000 0.000 0.224 117 D C -0.223 175.912 176.300 -0.275 0.000 1.174 117 D CA 0.117 53.660 54.000 -0.761 0.000 0.829 117 D CB 0.225 40.423 40.800 -1.005 0.000 0.993 117 D HN 0.668 nan 8.370 nan 0.000 0.497 118 E N 0.617 120.747 120.200 -0.116 0.000 2.432 118 E HA 0.217 4.567 4.350 0.000 0.000 0.272 118 E C -0.611 175.999 176.600 0.017 0.000 0.937 118 E CA -0.606 55.761 56.400 -0.055 0.000 0.812 118 E CB 0.832 30.503 29.700 -0.049 0.000 1.377 118 E HN 0.008 nan 8.360 nan 0.000 0.399 119 R N 3.428 123.837 120.500 -0.151 0.000 2.641 119 R HA 0.273 4.613 4.340 0.000 0.000 0.269 119 R C -1.971 174.268 176.300 -0.102 0.000 1.074 119 R CA -1.274 54.648 56.100 -0.297 0.000 1.133 119 R CB 0.030 29.993 30.300 -0.563 0.000 1.029 119 R HN 0.355 nan 8.270 nan 0.000 0.488 120 P HA 0.081 nan 4.420 nan 0.000 0.286 120 P C -0.190 177.059 177.300 -0.086 0.000 1.278 120 P CA -0.134 62.939 63.100 -0.046 0.000 0.785 120 P CB 0.376 32.050 31.700 -0.044 0.000 1.269 121 G N -1.936 106.802 108.800 -0.104 0.000 2.664 121 G HA2 0.225 4.185 3.960 0.000 0.000 0.303 121 G HA3 0.225 4.185 3.960 0.000 0.000 0.303 121 G C 0.121 174.956 174.900 -0.108 0.000 1.243 121 G CA -0.305 44.738 45.100 -0.095 0.000 0.826 121 G HN 0.240 nan 8.290 nan 0.000 0.498 122 E N 0.010 120.157 120.200 -0.089 0.000 2.021 122 E HA -0.005 4.345 4.350 0.000 0.000 0.200 122 E C 1.593 178.123 176.600 -0.117 0.000 1.015 122 E CA 2.035 58.383 56.400 -0.086 0.000 0.824 122 E CB -0.284 29.378 29.700 -0.064 0.000 0.762 122 E HN 0.633 nan 8.360 nan 0.000 0.454 123 T N -1.688 112.794 114.554 -0.120 0.000 2.786 123 T HA 0.707 5.057 4.350 0.000 0.000 0.283 123 T C 0.129 174.715 174.700 -0.189 0.000 0.992 123 T CA -0.310 61.698 62.100 -0.153 0.000 0.954 123 T CB 1.553 70.362 68.868 -0.098 0.000 0.934 123 T HN 0.381 nan 8.240 nan 0.000 0.440 124 G N 1.723 110.314 108.800 -0.349 0.000 2.375 124 G HA2 0.103 4.063 3.960 0.000 0.000 0.663 124 G HA3 0.103 4.063 3.960 0.000 0.000 0.663 124 G C -0.868 173.742 174.900 -0.483 0.000 1.391 124 G CA -0.883 44.013 45.100 -0.341 0.000 0.949 124 G HN 0.657 nan 8.290 nan 0.000 0.646 125 Y N 1.441 121.699 120.300 -0.070 0.000 2.607 125 Y HA 0.473 5.023 4.550 0.000 0.000 0.266 125 Y C 1.867 177.776 175.900 0.015 0.000 1.178 125 Y CA 0.681 58.710 58.100 -0.119 0.000 1.226 125 Y CB 0.389 38.639 38.460 -0.350 0.000 1.144 125 Y HN 1.909 nan 8.280 nan 0.000 0.528 126 G N 1.417 110.302 108.800 0.142 0.000 2.564 126 G HA2 -0.282 3.678 3.960 0.000 0.000 0.273 126 G HA3 -0.282 3.678 3.960 0.000 0.000 0.273 126 G C -0.278 174.776 174.900 0.256 0.000 1.242 126 G CA -0.231 44.966 45.100 0.162 0.000 0.951 126 G HN 0.361 nan 8.290 nan 0.000 0.564 127 R N -1.134 119.497 120.500 0.218 0.000 2.707 127 R HA 0.670 5.010 4.340 0.000 0.000 0.272 127 R C -1.029 175.191 176.300 -0.134 0.000 1.011 127 R CA -0.028 56.149 56.100 0.129 0.000 0.893 127 R CB 2.204 32.525 30.300 0.036 0.000 1.233 127 R HN 0.887 nan 8.270 nan 0.000 0.464 128 S N 0.380 115.848 115.700 -0.387 0.000 2.776 128 S HA 0.206 4.677 4.470 0.000 0.000 0.284 128 S C -0.679 173.775 174.600 -0.243 0.000 1.160 128 S CA -0.648 57.258 58.200 -0.490 0.000 1.051 128 S CB 1.104 63.678 63.200 -1.043 0.000 1.037 128 S HN 0.594 nan 8.310 nan 0.000 0.485 129 D N 2.652 122.972 120.400 -0.132 0.000 2.249 129 D HA 0.131 4.771 4.640 0.000 0.000 0.205 129 D C 0.865 177.169 176.300 0.007 0.000 0.962 129 D CA 1.105 55.077 54.000 -0.046 0.000 0.860 129 D CB 0.314 41.100 40.800 -0.022 0.000 0.955 129 D HN 0.567 nan 8.370 nan 0.000 0.505 134 L N 3.698 124.948 121.223 0.044 0.000 2.265 134 L HA 0.517 4.857 4.340 0.000 0.000 0.289 134 L C -0.521 176.352 176.870 0.005 0.000 1.033 134 L CA -0.052 54.804 54.840 0.027 0.000 0.814 134 L CB 1.667 43.733 42.059 0.011 0.000 1.203 134 L HN 0.651 nan 8.230 nan 0.000 0.423 135 S N 6.082 121.774 115.700 -0.015 0.000 2.448 135 S HA 0.414 4.884 4.470 0.000 0.000 0.320 135 S C -0.128 174.406 174.600 -0.109 0.000 1.071 135 S CA -0.500 57.651 58.200 -0.082 0.000 1.113 135 S CB 0.785 63.892 63.200 -0.155 0.000 0.972 135 S HN 0.431 nan 8.310 nan 0.000 0.465 136 I N 3.457 123.947 120.570 -0.134 0.000 2.311 136 I HA 0.096 4.266 4.170 0.000 0.000 0.297 136 I C 0.550 176.583 176.117 -0.142 0.000 1.131 136 I CA -0.197 60.997 61.300 -0.177 0.000 1.289 136 I CB -0.084 37.664 38.000 -0.419 0.000 1.446 136 I HN 0.432 nan 8.210 nan 0.000 0.524 137 D N 5.125 125.445 120.400 -0.134 0.000 2.483 137 D HA 0.091 4.731 4.640 0.000 0.000 0.220 137 D C 0.887 177.079 176.300 -0.180 0.000 1.173 137 D CA 0.138 54.023 54.000 -0.191 0.000 0.964 137 D CB -0.011 40.620 40.800 -0.281 0.000 1.046 137 D HN 0.453 nan 8.370 nan 0.000 0.517 138 N N 1.730 120.393 118.700 -0.062 0.000 2.381 138 N HA -0.103 4.638 4.740 0.000 0.000 0.182 138 N C 1.760 177.234 175.510 -0.061 0.000 1.025 138 N CA 0.252 53.311 53.050 0.014 0.000 0.888 138 N CB 0.325 38.898 38.487 0.143 0.000 0.965 138 N HN 0.285 nan 8.380 nan 0.000 0.438 139 R N 1.168 121.622 120.500 -0.076 0.000 2.070 139 R HA 0.018 4.358 4.340 0.000 0.000 0.233 139 R C 0.855 177.081 176.300 -0.123 0.000 1.137 139 R CA 1.363 57.420 56.100 -0.071 0.000 0.945 139 R CB 0.082 30.353 30.300 -0.047 0.000 0.845 139 R HN 0.264 nan 8.270 nan 0.000 0.430 140 N N 0.511 119.099 118.700 -0.187 0.000 2.280 140 N HA 0.001 4.741 4.740 0.000 0.000 0.192 140 N C -0.595 174.735 175.510 -0.300 0.000 1.109 140 N CA 0.162 53.087 53.050 -0.208 0.000 0.855 140 N CB 0.883 39.246 38.487 -0.206 0.000 0.974 140 N HN 0.086 nan 8.380 nan 0.000 0.482 141 K N 0.616 120.724 120.400 -0.488 0.000 3.239 141 K HA -0.134 4.186 4.320 0.000 0.000 0.270 141 K C -0.741 175.323 176.600 -0.894 0.000 1.083 141 K CA 0.724 56.416 56.287 -0.992 0.000 0.782 141 K CB -1.921 30.265 32.500 -0.523 0.000 1.290 141 K HN 0.428 nan 8.250 nan 0.000 0.474 142 K N 0.229 120.263 120.400 -0.610 0.000 2.469 142 K HA 0.568 4.888 4.320 0.000 0.000 0.254 142 K C -0.093 176.543 176.600 0.060 0.000 0.939 142 K CA -0.906 55.309 56.287 -0.118 0.000 0.812 142 K CB 1.883 34.324 32.500 -0.098 0.000 1.301 142 K HN -0.009 nan 8.250 nan 0.000 0.433 143 L N 2.984 124.331 121.223 0.206 0.000 2.265 143 L HA 0.417 4.757 4.340 0.000 0.000 0.289 143 L C -0.518 176.435 176.870 0.138 0.000 1.033 143 L CA -0.602 54.323 54.840 0.142 0.000 0.814 143 L CB 0.924 43.064 42.059 0.134 0.000 1.203 143 L HN 0.400 nan 8.230 nan 0.000 0.423 144 K N 5.370 125.800 120.400 0.051 0.000 2.323 144 K HA 0.620 4.940 4.320 0.000 0.000 0.259 144 K C -1.140 175.569 176.600 0.181 0.000 0.947 144 K CA -0.587 55.767 56.287 0.111 0.000 0.819 144 K CB 2.419 34.756 32.500 -0.272 0.000 1.109 144 K HN 0.426 nan 8.250 nan 0.000 0.429 145 L N 2.496 123.882 121.223 0.272 0.000 2.298 145 L HA 0.347 4.687 4.340 0.000 0.000 0.284 145 L C -0.474 176.502 176.870 0.176 0.000 1.013 145 L CA -0.440 54.503 54.840 0.171 0.000 0.824 145 L CB 1.865 43.978 42.059 0.089 0.000 1.221 145 L HN 0.585 nan 8.230 nan 0.000 0.418 146 T N 1.408 116.028 114.554 0.110 0.000 2.809 146 T HA 0.311 4.661 4.350 0.000 0.000 0.296 146 T C -0.087 174.445 174.700 -0.280 0.000 1.015 146 T CA -0.431 61.623 62.100 -0.077 0.000 0.954 146 T CB 1.230 70.093 68.868 -0.007 0.000 0.950 146 T HN 0.413 nan 8.240 nan 0.000 0.450 147 S N 3.144 118.622 115.700 -0.370 0.000 2.537 147 S HA 0.646 5.117 4.470 0.000 0.000 0.275 147 S C -0.431 173.834 174.600 -0.559 0.000 1.272 147 S CA -0.562 57.460 58.200 -0.298 0.000 1.050 147 S CB 0.291 63.374 63.200 -0.195 0.000 0.961 147 S HN 0.472 nan 8.310 nan 0.000 0.496 151 D N 1.774 122.154 120.400 -0.032 0.000 2.342 151 D HA 0.124 4.764 4.640 0.000 0.000 0.221 151 D C -0.436 175.858 176.300 -0.010 0.000 1.101 151 D CA 0.420 54.391 54.000 -0.049 0.000 0.837 151 D CB 0.714 41.485 40.800 -0.049 0.000 0.938 151 D HN 0.154 nan 8.370 nan 0.000 0.508 152 T N 1.244 115.810 114.554 0.021 0.000 2.905 152 T HA -0.149 4.201 4.350 0.000 0.000 0.299 152 T C 0.147 174.984 174.700 0.228 0.000 1.024 152 T CA 0.028 62.190 62.100 0.104 0.000 1.151 152 T CB 0.322 69.305 68.868 0.191 0.000 0.987 152 T HN 0.024 nan 8.240 nan 0.000 0.535 153 Y N 5.348 125.720 120.300 0.120 0.000 2.531 153 Y HA 0.414 4.964 4.550 0.000 0.000 0.347 153 Y C 0.146 176.186 175.900 0.232 0.000 1.024 153 Y CA -1.136 57.053 58.100 0.147 0.000 1.306 153 Y CB -0.395 38.156 38.460 0.151 0.000 1.149 153 Y HN 0.485 nan 8.280 nan 0.000 0.527 154 V N 2.763 122.650 119.914 -0.045 0.000 3.040 154 V HA 0.517 4.637 4.120 0.000 0.000 0.312 154 V C -0.699 175.223 176.094 -0.286 0.000 1.115 154 V CA -1.481 60.728 62.300 -0.151 0.000 0.998 154 V CB 2.116 33.936 31.823 -0.004 0.000 1.042 154 V HN 0.639 nan 8.190 nan 0.000 0.433 155 N N 1.373 119.871 118.700 -0.337 0.000 2.415 155 N HA 0.414 5.154 4.740 0.000 0.000 0.250 155 N C -0.595 174.851 175.510 -0.107 0.000 1.127 155 N CA -0.120 52.789 53.050 -0.235 0.000 0.945 155 N CB 0.821 39.144 38.487 -0.273 0.000 1.196 155 N HN 0.706 nan 8.380 nan 0.000 0.499 156 V N 7.084 126.999 119.914 0.001 0.000 2.455 156 V HA 0.149 4.269 4.120 0.000 0.000 0.273 156 V C -1.162 175.010 176.094 0.130 0.000 1.045 156 V CA -1.360 61.002 62.300 0.103 0.000 0.976 156 V CB 1.210 33.163 31.823 0.217 0.000 0.993 156 V HN 0.703 nan 8.190 nan 0.000 0.475 157 P HA -0.246 nan 4.420 nan 0.000 0.224 157 P C 0.935 178.228 177.300 -0.011 0.000 1.153 157 P CA 1.711 64.828 63.100 0.028 0.000 0.947 157 P CB 0.273 31.994 31.700 0.035 0.000 0.790 158 E N -3.871 116.316 120.200 -0.022 0.000 2.499 158 E HA 0.062 4.412 4.350 0.000 0.000 0.199 158 E C 0.123 176.415 176.600 -0.513 0.000 1.016 158 E CA -0.105 56.111 56.400 -0.306 0.000 0.933 158 E CB -0.079 29.346 29.700 -0.459 0.000 1.050 158 E HN 0.398 nan 8.360 nan 0.000 0.462 159 W N 0.268 121.579 121.300 0.018 0.000 2.252 159 W HA 0.313 4.973 4.660 0.000 0.000 0.338 159 W C 0.921 177.464 176.519 0.040 0.000 0.914 159 W CA -0.069 57.304 57.345 0.046 0.000 1.754 159 W CB 0.836 30.388 29.460 0.153 0.000 1.135 159 W HN 0.144 nan 8.180 nan 0.000 0.531 160 G N 1.433 110.316 108.800 0.138 0.000 2.641 160 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 160 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 160 G C -0.310 174.613 174.900 0.038 0.000 1.315 160 G CA -0.174 44.962 45.100 0.061 0.000 0.907 160 G HN 0.021 nan 8.290 nan 0.000 0.572 161 D N 0.874 121.242 120.400 -0.054 0.000 2.390 161 D HA 0.557 5.197 4.640 0.000 0.000 0.249 161 D C 0.746 177.028 176.300 -0.031 0.000 1.144 161 D CA 1.411 55.263 54.000 -0.247 0.000 0.880 161 D CB 1.410 41.888 40.800 -0.538 0.000 1.182 161 D HN 0.692 nan 8.370 nan 0.000 0.451 162 T N 0.421 114.965 114.554 -0.017 0.000 2.661 162 T HA 0.189 4.539 4.350 0.000 0.000 0.305 162 T C -1.184 173.624 174.700 0.180 0.000 1.441 162 T CA -0.839 61.404 62.100 0.238 0.000 0.999 162 T CB 0.853 69.903 68.868 0.303 0.000 1.650 162 T HN 0.170 nan 8.240 nan 0.000 0.489 163 K N 1.765 122.192 120.400 0.044 0.000 2.448 163 K HA 0.157 4.477 4.320 0.000 0.000 0.278 163 K C 1.035 177.549 176.600 -0.144 0.000 1.009 163 K CA -0.320 55.876 56.287 -0.152 0.000 0.995 163 K CB 0.645 32.812 32.500 -0.556 0.000 0.917 163 K HN 0.377 nan 8.250 nan 0.000 0.481 164 L N 3.487 124.689 121.223 -0.034 0.000 2.081 164 L HA -0.229 4.111 4.340 0.000 0.000 0.212 164 L C 2.254 179.102 176.870 -0.037 0.000 1.080 164 L CA 2.121 56.967 54.840 0.010 0.000 0.754 164 L CB -0.866 41.249 42.059 0.095 0.000 0.893 164 L HN 0.848 nan 8.230 nan 0.000 0.433 165 T N -1.932 112.561 114.554 -0.101 0.000 2.915 165 T HA -0.196 4.154 4.350 0.000 0.000 0.269 165 T C 1.723 176.376 174.700 -0.079 0.000 1.071 165 T CA 1.581 63.637 62.100 -0.074 0.000 1.132 165 T CB -0.461 68.355 68.868 -0.087 0.000 0.878 165 T HN 0.687 nan 8.240 nan 0.000 0.479 166 H N -0.005 118.911 119.070 -0.258 0.000 2.456 166 H HA 0.129 4.685 4.556 0.000 0.000 0.296 166 H C 2.571 177.440 175.328 -0.766 0.000 1.079 166 H CA 0.598 56.253 56.048 -0.655 0.000 1.322 166 H CB -0.002 29.258 29.762 -0.837 0.000 1.388 166 H HN 0.460 nan 8.280 nan 0.000 0.538 167 A N 0.781 123.458 122.820 -0.238 0.000 1.940 167 A HA -0.259 4.061 4.320 0.000 0.000 0.219 167 A C 2.049 179.561 177.584 -0.120 0.000 1.176 167 A CA 1.572 53.532 52.037 -0.127 0.000 0.631 167 A CB -0.811 18.183 19.000 -0.009 0.000 0.814 167 A HN 0.543 nan 8.150 nan 0.000 0.446 168 Y N 0.620 120.798 120.300 -0.204 0.000 2.243 168 Y HA -0.105 4.446 4.550 0.000 0.000 0.293 168 Y C 2.835 178.622 175.900 -0.188 0.000 1.124 168 Y CA 1.586 59.545 58.100 -0.235 0.000 1.159 168 Y CB -0.223 38.124 38.460 -0.188 0.000 1.008 168 Y HN 0.308 nan 8.280 nan 0.000 0.527 169 S N -0.316 115.417 115.700 0.055 0.000 2.353 169 S HA -0.220 4.250 4.470 0.000 0.000 0.222 169 S C 1.700 176.379 174.600 0.131 0.000 1.035 169 S CA 1.691 59.935 58.200 0.072 0.000 1.025 169 S CB -0.663 62.524 63.200 -0.021 0.000 0.902 169 S HN 0.504 nan 8.310 nan 0.000 0.440 170 Y N 0.683 120.894 120.300 -0.149 0.000 2.242 170 Y HA 0.121 4.671 4.550 0.000 0.000 0.291 170 Y C 2.396 178.205 175.900 -0.153 0.000 1.137 170 Y CA 0.602 58.567 58.100 -0.225 0.000 1.181 170 Y CB -0.917 37.220 38.460 -0.538 0.000 0.989 170 Y HN 0.385 nan 8.280 nan 0.000 0.527 171 G N -1.898 106.724 108.800 -0.297 0.000 4.213 171 G HA2 0.446 4.406 3.960 0.000 0.000 0.274 171 G HA3 0.446 4.406 3.960 0.000 0.000 0.274 171 G C 0.639 174.729 174.900 -1.351 0.000 1.033 171 G CA 0.273 44.975 45.100 -0.664 0.000 0.822 171 G HN 0.612 nan 8.290 nan 0.000 0.432 172 G N 0.638 108.464 108.800 -1.623 0.000 2.752 172 G HA2 -0.167 3.793 3.960 0.000 0.000 0.234 172 G HA3 -0.167 3.793 3.960 0.000 0.000 0.234 172 G C -1.038 173.172 174.900 -1.151 0.000 1.367 172 G CA -0.091 44.082 45.100 -1.546 0.000 0.879 172 G HN 0.073 nan 8.290 nan 0.000 0.563 173 P HA -0.142 nan 4.420 nan 0.000 0.216 173 P C 2.282 179.249 177.300 -0.554 0.000 1.154 173 P CA 3.359 65.869 63.100 -0.983 0.000 0.865 173 P CB -0.209 30.695 31.700 -1.326 0.000 0.789 174 A N -1.312 121.217 122.820 -0.484 0.000 1.933 174 A HA -0.179 4.141 4.320 0.000 0.000 0.218 174 A C 2.123 179.618 177.584 -0.149 0.000 1.175 174 A CA 1.558 53.455 52.037 -0.233 0.000 0.628 174 A CB -1.481 17.425 19.000 -0.156 0.000 0.814 174 A HN 0.182 nan 8.150 nan 0.000 0.444 175 L N -0.961 120.138 121.223 -0.208 0.000 2.202 175 L HA 0.245 4.585 4.340 0.000 0.000 0.205 175 L C 2.614 179.461 176.870 -0.039 0.000 1.083 175 L CA 1.683 56.463 54.840 -0.099 0.000 0.790 175 L CB -0.784 41.211 42.059 -0.106 0.000 0.942 175 L HN 0.297 nan 8.230 nan 0.000 0.452 176 A N -0.001 122.789 122.820 -0.050 0.000 1.908 176 A HA -0.207 4.113 4.320 0.000 0.000 0.218 176 A C 2.267 179.919 177.584 0.114 0.000 1.181 176 A CA 2.225 54.318 52.037 0.094 0.000 0.627 176 A CB -0.849 18.317 19.000 0.278 0.000 0.818 176 A HN 0.478 nan 8.150 nan 0.000 0.445 177 I N -0.834 119.803 120.570 0.113 0.000 2.179 177 I HA -0.254 3.917 4.170 0.000 0.000 0.242 177 I C 2.580 178.729 176.117 0.053 0.000 1.088 177 I CA 1.821 63.179 61.300 0.097 0.000 1.357 177 I CB -0.331 37.738 38.000 0.116 0.000 1.051 177 I HN 0.536 nan 8.210 nan 0.000 0.409 178 E N 0.461 120.681 120.200 0.034 0.000 2.153 178 E HA -0.208 4.142 4.350 0.000 0.000 0.194 178 E C 1.980 178.594 176.600 0.024 0.000 0.988 178 E CA 1.731 58.148 56.400 0.028 0.000 0.811 178 E CB 0.106 29.816 29.700 0.017 0.000 0.746 178 E HN 0.416 nan 8.360 nan 0.000 0.466 179 T N 1.434 116.004 114.554 0.026 0.000 2.737 179 T HA -0.113 4.237 4.350 0.000 0.000 0.265 179 T C 1.808 176.528 174.700 0.034 0.000 1.038 179 T CA 1.041 63.151 62.100 0.018 0.000 1.144 179 T CB -0.065 68.821 68.868 0.031 0.000 0.866 179 T HN 0.155 nan 8.240 nan 0.000 0.434 180 I N 1.825 122.419 120.570 0.041 0.000 2.208 180 I HA -0.154 4.016 4.170 0.000 0.000 0.245 180 I C 2.395 178.615 176.117 0.172 0.000 1.097 180 I CA 1.571 62.916 61.300 0.075 0.000 1.363 180 I CB -1.204 36.684 38.000 -0.187 0.000 1.051 180 I HN 0.438 nan 8.210 nan 0.000 0.413 181 E N 0.236 120.492 120.200 0.093 0.000 2.072 181 E HA -0.226 4.124 4.350 0.000 0.000 0.191 181 E C 2.307 178.948 176.600 0.067 0.000 0.985 181 E CA 0.928 57.389 56.400 0.101 0.000 0.801 181 E CB -0.230 29.513 29.700 0.071 0.000 0.750 181 E HN 0.421 nan 8.360 nan 0.000 0.452 182 R N 1.099 121.605 120.500 0.012 0.000 2.081 182 R HA -0.100 4.240 4.340 0.000 0.000 0.235 182 R C 1.739 177.966 176.300 -0.121 0.000 1.131 182 R CA 1.512 57.581 56.100 -0.051 0.000 0.960 182 R CB -0.027 30.226 30.300 -0.078 0.000 0.856 182 R HN 0.113 nan 8.270 nan 0.000 0.436 183 N N -1.023 117.577 118.700 -0.167 0.000 2.415 183 N HA -0.037 4.703 4.740 0.000 0.000 0.176 183 N C 0.620 175.868 175.510 -0.438 0.000 1.042 183 N CA 0.859 53.633 53.050 -0.460 0.000 0.902 183 N CB 0.278 38.397 38.487 -0.614 0.000 0.986 183 N HN 0.212 nan 8.380 nan 0.000 0.447 184 F N -0.658 119.381 119.950 0.149 0.000 2.740 184 F HA 0.307 4.834 4.527 0.000 0.000 0.304 184 F C 1.602 177.524 175.800 0.203 0.000 1.098 184 F CA 0.251 58.409 58.000 0.263 0.000 1.258 184 F CB 0.463 39.654 39.000 0.318 0.000 1.061 184 F HN -0.034 nan 8.300 nan 0.000 0.598 185 G N 1.752 110.714 108.800 0.270 0.000 2.132 185 G HA2 -0.194 3.766 3.960 0.000 0.000 0.234 185 G HA3 -0.194 3.766 3.960 0.000 0.000 0.234 185 G C 0.028 175.030 174.900 0.170 0.000 0.989 185 G CA 0.243 45.451 45.100 0.181 0.000 0.676 185 G HN 0.279 nan 8.290 nan 0.000 0.522 186 I N -2.121 118.577 120.570 0.213 0.000 2.740 186 I HA 0.835 5.005 4.170 0.000 0.000 0.303 186 I C -1.133 175.081 176.117 0.161 0.000 1.044 186 I CA -2.021 59.396 61.300 0.195 0.000 1.064 186 I CB 1.937 40.136 38.000 0.331 0.000 1.249 186 I HN -0.058 nan 8.210 nan 0.000 0.433 187 D N 4.770 125.255 120.400 0.141 0.000 2.249 187 D HA 0.402 5.042 4.640 0.000 0.000 0.246 187 D C -0.393 175.991 176.300 0.140 0.000 1.114 187 D CA -0.355 53.715 54.000 0.118 0.000 0.854 187 D CB 0.886 41.737 40.800 0.085 0.000 1.132 187 D HN 0.359 nan 8.370 nan 0.000 0.461 188 I N 3.632 124.275 120.570 0.121 0.000 2.396 188 I HA 0.135 4.305 4.170 0.000 0.000 0.292 188 I C 1.154 177.342 176.117 0.118 0.000 0.999 188 I CA -0.284 61.090 61.300 0.123 0.000 1.310 188 I CB 1.403 39.478 38.000 0.125 0.000 1.404 188 I HN 0.443 nan 8.210 nan 0.000 0.496 189 D N 4.760 125.226 120.400 0.109 0.000 2.259 189 D HA 0.082 4.722 4.640 0.000 0.000 0.216 189 D C 0.754 177.113 176.300 0.099 0.000 0.961 189 D CA 0.821 54.877 54.000 0.093 0.000 0.878 189 D CB 0.791 41.634 40.800 0.072 0.000 1.009 189 D HN 0.423 nan 8.370 nan 0.000 0.490 190 R N -0.636 119.929 120.500 0.108 0.000 2.810 190 R HA 0.436 4.776 4.340 0.000 0.000 0.266 190 R C -1.188 175.219 176.300 0.180 0.000 1.061 190 R CA -0.734 55.415 56.100 0.082 0.000 0.943 190 R CB 1.279 31.577 30.300 -0.004 0.000 1.237 190 R HN 0.088 nan 8.270 nan 0.000 0.459 191 Y N -2.754 117.622 120.300 0.127 0.000 2.689 191 Y HA 0.845 5.395 4.550 0.000 0.000 0.333 191 Y C -1.872 174.136 175.900 0.179 0.000 1.208 191 Y CA -1.289 56.921 58.100 0.183 0.000 1.055 191 Y CB 1.438 40.098 38.460 0.333 0.000 1.304 191 Y HN 0.785 nan 8.280 nan 0.000 0.455 192 A N 1.184 124.251 122.820 0.413 0.000 2.547 192 A HA 0.739 5.059 4.320 0.000 0.000 0.297 192 A C -2.181 175.655 177.584 0.420 0.000 1.056 192 A CA -0.763 51.448 52.037 0.289 0.000 0.688 192 A CB 1.547 20.624 19.000 0.128 0.000 1.282 192 A HN 0.888 nan 8.150 nan 0.000 0.400 193 V N 1.842 121.938 119.914 0.305 0.000 2.459 193 V HA 0.568 4.688 4.120 0.000 0.000 0.295 193 V C -0.445 175.584 176.094 -0.108 0.000 1.029 193 V CA -0.521 61.849 62.300 0.116 0.000 0.874 193 V CB 1.593 33.400 31.823 -0.028 0.000 0.985 193 V HN 0.693 nan 8.190 nan 0.000 0.438 194 V N 5.331 125.179 119.914 -0.109 0.000 2.378 194 V HA 0.445 4.565 4.120 0.000 0.000 0.288 194 V C -0.824 175.183 176.094 -0.145 0.000 1.016 194 V CA -0.850 61.426 62.300 -0.040 0.000 0.840 194 V CB 1.162 33.108 31.823 0.206 0.000 0.994 194 V HN 0.716 nan 8.190 nan 0.000 0.431 195 Y N 3.389 123.743 120.300 0.090 0.000 2.304 195 Y HA 0.388 4.938 4.550 0.000 0.000 0.327 195 Y C 1.080 176.877 175.900 -0.173 0.000 1.209 195 Y CA -0.668 57.424 58.100 -0.014 0.000 1.299 195 Y CB 0.462 38.903 38.460 -0.032 0.000 1.249 195 Y HN 0.528 nan 8.280 nan 0.000 0.519 196 F N 0.994 120.678 119.950 -0.444 0.000 2.333 196 F HA -0.156 4.371 4.527 0.000 0.000 0.300 196 F C 1.743 177.173 175.800 -0.616 0.000 1.083 196 F CA 1.000 58.385 58.000 -1.025 0.000 1.395 196 F CB -0.995 37.712 39.000 -0.488 0.000 1.056 196 F HN 0.598 nan 8.300 nan 0.000 0.529 197 D N -2.405 117.963 120.400 -0.052 0.000 2.363 197 D HA -0.098 4.543 4.640 0.000 0.000 0.226 197 D C 1.767 178.092 176.300 0.042 0.000 1.020 197 D CA 0.859 54.863 54.000 0.007 0.000 0.892 197 D CB -0.775 40.035 40.800 0.018 0.000 0.900 197 D HN 0.113 nan 8.370 nan 0.000 0.531 198 T N -1.602 112.970 114.554 0.031 0.000 3.037 198 T HA 0.082 4.433 4.350 0.000 0.000 0.251 198 T C 0.942 175.817 174.700 0.292 0.000 1.079 198 T CA -0.191 61.999 62.100 0.151 0.000 1.067 198 T CB -0.318 68.663 68.868 0.187 0.000 0.948 198 T HN -0.022 nan 8.240 nan 0.000 0.496 199 F N 2.263 122.302 119.950 0.148 0.000 2.161 199 F HA 0.119 4.646 4.527 0.000 0.000 0.300 199 F C -0.691 175.179 175.800 0.116 0.000 1.089 199 F CA 0.205 58.294 58.000 0.148 0.000 1.282 199 F CB -2.099 36.986 39.000 0.142 0.000 1.010 199 F HN 0.278 nan 8.300 nan 0.000 0.485 200 P HA -0.090 nan 4.420 nan 0.000 0.215 200 P C 1.962 179.342 177.300 0.134 0.000 1.153 200 P CA 2.007 65.206 63.100 0.164 0.000 0.853 200 P CB -0.345 31.424 31.700 0.116 0.000 0.788 201 G N 0.037 108.919 108.800 0.138 0.000 2.459 201 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 201 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 201 G C 1.558 176.519 174.900 0.101 0.000 1.183 201 G CA 0.670 45.834 45.100 0.107 0.000 0.776 201 G HN 0.220 nan 8.290 nan 0.000 0.552 202 I N 0.316 120.967 120.570 0.134 0.000 2.208 202 I HA -0.175 3.995 4.170 0.000 0.000 0.245 202 I C 2.790 178.935 176.117 0.047 0.000 1.097 202 I CA 0.588 61.942 61.300 0.091 0.000 1.363 202 I CB -0.307 37.760 38.000 0.111 0.000 1.051 202 I HN 0.044 nan 8.210 nan 0.000 0.413 203 V N 0.754 120.714 119.914 0.077 0.000 2.270 203 V HA -0.278 3.842 4.120 0.000 0.000 0.245 203 V C 2.106 178.217 176.094 0.027 0.000 1.043 203 V CA 2.020 64.348 62.300 0.047 0.000 1.014 203 V CB -0.614 31.270 31.823 0.101 0.000 0.645 203 V HN 0.384 nan 8.190 nan 0.000 0.447 204 D N -0.082 120.343 120.400 0.041 0.000 2.144 204 D HA -0.134 4.506 4.640 0.000 0.000 0.199 204 D C 2.244 178.557 176.300 0.022 0.000 0.984 204 D CA 1.835 55.853 54.000 0.030 0.000 0.834 204 D CB -0.405 40.419 40.800 0.039 0.000 0.955 204 D HN 0.396 nan 8.370 nan 0.000 0.465 205 T N 0.861 115.431 114.554 0.026 0.000 2.881 205 T HA -0.035 4.315 4.350 0.000 0.000 0.270 205 T C 1.873 176.574 174.700 0.001 0.000 1.068 205 T CA 0.445 62.556 62.100 0.017 0.000 1.131 205 T CB -0.023 68.859 68.868 0.023 0.000 0.871 205 T HN 0.156 nan 8.240 nan 0.000 0.479 206 L N 0.590 121.808 121.223 -0.008 0.000 2.612 206 L HA 0.272 4.612 4.340 0.000 0.000 0.230 206 L C 1.617 178.472 176.870 -0.025 0.000 1.140 206 L CA -0.103 54.721 54.840 -0.028 0.000 0.896 206 L CB -0.546 41.480 42.059 -0.055 0.000 1.065 206 L HN 0.391 nan 8.230 nan 0.000 0.447 207 G N 0.693 109.486 108.800 -0.012 0.000 2.323 207 G HA2 -0.071 3.889 3.960 0.000 0.000 0.292 207 G HA3 -0.071 3.889 3.960 0.000 0.000 0.292 207 G C 0.609 175.499 174.900 -0.016 0.000 1.040 207 G CA 0.310 45.404 45.100 -0.009 0.000 0.942 207 G HN 0.832 nan 8.290 nan 0.000 0.506 208 G N -1.834 106.955 108.800 -0.018 0.000 2.619 208 G HA2 0.291 4.251 3.960 0.000 0.000 0.686 208 G HA3 0.291 4.251 3.960 0.000 0.000 0.686 208 G C -0.791 174.084 174.900 -0.042 0.000 1.256 208 G CA -0.109 44.977 45.100 -0.023 0.000 0.826 208 G HN 1.582 nan 8.290 nan 0.000 0.619 209 I N 0.224 120.770 120.570 -0.039 0.000 2.569 209 I HA 0.604 4.774 4.170 0.000 0.000 0.290 209 I C -0.255 175.824 176.117 -0.064 0.000 1.088 209 I CA -0.682 60.576 61.300 -0.071 0.000 1.047 209 I CB 1.966 39.920 38.000 -0.076 0.000 1.237 209 I HN 0.727 nan 8.210 nan 0.000 0.421 210 E N 6.853 127.006 120.200 -0.078 0.000 2.134 210 E HA 0.644 4.994 4.350 0.000 0.000 0.278 210 E C -1.397 175.153 176.600 -0.084 0.000 0.959 210 E CA -0.641 55.720 56.400 -0.066 0.000 0.783 210 E CB 1.303 30.975 29.700 -0.047 0.000 1.095 210 E HN 0.481 nan 8.360 nan 0.000 0.399 211 V N 0.991 120.842 119.914 -0.105 0.000 3.001 211 V HA 0.606 4.726 4.120 0.000 0.000 0.314 211 V C -0.358 175.705 176.094 -0.053 0.000 1.099 211 V CA -0.844 61.387 62.300 -0.115 0.000 0.989 211 V CB 1.768 33.414 31.823 -0.296 0.000 1.040 211 V HN 0.841 nan 8.190 nan 0.000 0.434 215 Q N 0.685 120.491 119.800 0.009 0.000 2.181 215 Q HA -0.071 4.269 4.340 0.000 0.000 0.205 215 Q C 2.158 178.148 176.000 -0.017 0.000 0.980 215 Q CA 2.815 58.623 55.803 0.008 0.000 0.862 215 Q CB -0.918 27.823 28.738 0.005 0.000 0.905 215 Q HN 0.849 nan 8.270 nan 0.000 0.429 216 T N -0.480 114.036 114.554 -0.062 0.000 2.777 216 T HA -0.123 4.228 4.350 0.000 0.000 0.266 216 T C 1.368 175.965 174.700 -0.170 0.000 1.040 216 T CA 1.489 63.508 62.100 -0.135 0.000 1.141 216 T CB -0.120 68.623 68.868 -0.207 0.000 0.868 216 T HN 0.488 nan 8.240 nan 0.000 0.444 217 E N 0.613 120.741 120.200 -0.121 0.000 2.085 217 E HA -0.108 4.242 4.350 0.000 0.000 0.194 217 E C 2.534 179.151 176.600 0.028 0.000 0.994 217 E CA 1.061 57.461 56.400 0.000 0.000 0.801 217 E CB -0.278 29.489 29.700 0.112 0.000 0.743 217 E HN 0.586 nan 8.360 nan 0.000 0.453 218 A N 2.150 124.992 122.820 0.037 0.000 1.865 218 A HA -0.255 4.065 4.320 0.000 0.000 0.217 218 A C 1.804 179.451 177.584 0.104 0.000 1.191 218 A CA 1.969 54.061 52.037 0.092 0.000 0.623 218 A CB -0.543 18.533 19.000 0.126 0.000 0.826 218 A HN 0.139 nan 8.150 nan 0.000 0.444 219 D N -0.325 120.111 120.400 0.060 0.000 2.116 219 D HA -0.093 4.547 4.640 0.000 0.000 0.193 219 D C 1.437 177.776 176.300 0.065 0.000 0.998 219 D CA 1.323 55.357 54.000 0.057 0.000 0.836 219 D CB -1.080 39.729 40.800 0.015 0.000 0.951 219 D HN 0.342 nan 8.370 nan 0.000 0.449 223 E N 0.719 120.998 120.200 0.132 0.000 2.810 223 E HA 0.216 4.566 4.350 0.000 0.000 0.214 223 E C -0.014 176.638 176.600 0.087 0.000 0.980 223 E CA 0.291 56.748 56.400 0.095 0.000 1.159 223 E CB 0.389 30.132 29.700 0.072 0.000 1.047 223 E HN 0.190 nan 8.360 nan 0.000 0.484 224 S N -1.342 114.420 115.700 0.102 0.000 3.088 224 S HA 0.127 4.597 4.470 0.000 0.000 0.249 224 S C 0.761 175.417 174.600 0.095 0.000 0.877 224 S CA 0.252 58.501 58.200 0.082 0.000 1.184 224 S CB -0.368 62.869 63.200 0.063 0.000 1.170 224 S HN 0.001 nan 8.310 nan 0.000 0.603 225 V N -1.982 118.014 119.914 0.137 0.000 3.889 225 V HA 0.780 4.901 4.120 0.000 0.000 0.184 225 V C 1.656 177.850 176.094 0.167 0.000 1.311 225 V CA 0.439 62.836 62.300 0.160 0.000 1.277 225 V CB -0.761 31.199 31.823 0.228 0.000 1.364 225 V HN 1.241 nan 8.190 nan 0.000 0.567 226 G N 1.761 110.679 108.800 0.197 0.000 2.591 226 G HA2 -0.214 3.746 3.960 0.000 0.000 0.278 226 G HA3 -0.214 3.746 3.960 0.000 0.000 0.278 226 G C -1.252 173.763 174.900 0.192 0.000 1.293 226 G CA 0.649 45.846 45.100 0.160 0.000 0.930 226 G HN 0.530 nan 8.290 nan 0.000 0.562 227 P HA 0.049 nan 4.420 nan 0.000 0.217 227 P C 1.750 179.050 177.300 -0.000 0.000 1.154 227 P CA 2.036 65.163 63.100 0.045 0.000 0.841 227 P CB 0.032 31.741 31.700 0.015 0.000 0.788 228 E N -0.057 120.090 120.200 -0.089 0.000 2.075 228 E HA -0.055 4.295 4.350 0.000 0.000 0.190 228 E C 0.393 176.896 176.600 -0.162 0.000 0.969 228 E CA 0.398 56.686 56.400 -0.186 0.000 0.815 228 E CB -1.392 28.096 29.700 -0.353 0.000 0.776 228 E HN 0.132 nan 8.360 nan 0.000 0.457 229 F N 2.185 122.119 119.950 -0.027 0.000 2.506 229 F HA 0.225 4.752 4.527 0.000 0.000 0.387 229 F C 1.003 176.775 175.800 -0.046 0.000 1.053 229 F CA 0.946 58.898 58.000 -0.081 0.000 1.083 229 F CB 0.206 39.182 39.000 -0.040 0.000 1.010 229 F HN 0.247 nan 8.300 nan 0.000 0.551 230 A N 2.634 125.478 122.820 0.040 0.000 2.536 230 A HA 0.167 4.487 4.320 0.000 0.000 0.220 230 A C 0.746 178.321 177.584 -0.015 0.000 0.949 230 A CA -0.497 51.589 52.037 0.082 0.000 1.224 230 A CB -0.830 18.223 19.000 0.089 0.000 1.202 230 A HN 0.705 nan 8.150 nan 0.000 0.448 231 N N -0.414 118.166 118.700 -0.200 0.000 2.412 231 N HA 0.143 4.883 4.740 0.000 0.000 0.184 231 N C -0.317 175.109 175.510 -0.140 0.000 1.101 231 N CA -0.098 52.852 53.050 -0.166 0.000 0.881 231 N CB 0.042 38.422 38.487 -0.178 0.000 0.969 231 N HN 0.456 nan 8.380 nan 0.000 0.459 232 F N 2.028 122.021 119.950 0.072 0.000 2.602 232 F HA 0.014 4.541 4.527 0.000 0.000 0.367 232 F C 1.596 177.423 175.800 0.044 0.000 1.126 232 F CA -0.213 57.820 58.000 0.056 0.000 1.321 232 F CB 0.233 39.273 39.000 0.067 0.000 1.094 232 F HN -0.011 nan 8.300 nan 0.000 0.594 233 T N -1.251 113.446 114.554 0.238 0.000 2.618 233 T HA 0.430 4.780 4.350 0.000 0.000 0.286 233 T C -0.786 173.983 174.700 0.115 0.000 1.027 233 T CA -1.153 61.027 62.100 0.134 0.000 1.063 233 T CB 1.435 70.353 68.868 0.084 0.000 1.440 233 T HN 0.563 nan 8.240 nan 0.000 0.505 234 E N -0.464 119.780 120.200 0.074 0.000 2.319 234 E HA 0.515 4.865 4.350 0.000 0.000 0.268 234 E C 0.759 177.391 176.600 0.053 0.000 1.050 234 E CA 0.554 56.988 56.400 0.058 0.000 0.878 234 E CB 0.359 30.082 29.700 0.038 0.000 1.066 234 E HN 1.227 nan 8.360 nan 0.000 0.406 235 G N 2.751 111.580 108.800 0.048 0.000 2.499 235 G HA2 -0.257 3.703 3.960 0.000 0.000 0.232 235 G HA3 -0.257 3.703 3.960 0.000 0.000 0.232 235 G C -0.979 173.946 174.900 0.042 0.000 1.251 235 G CA -0.219 44.904 45.100 0.038 0.000 0.917 235 G HN 0.582 nan 8.290 nan 0.000 0.580 236 K N 1.772 122.191 120.400 0.031 0.000 2.363 236 K HA 0.290 4.610 4.320 0.000 0.000 0.289 236 K C -0.002 176.622 176.600 0.039 0.000 1.063 236 K CA 0.038 56.339 56.287 0.024 0.000 0.967 236 K CB 0.216 32.722 32.500 0.011 0.000 0.987 236 K HN 0.430 nan 8.250 nan 0.000 0.473 237 N N 1.435 120.163 118.700 0.047 0.000 2.292 237 N HA 0.307 5.047 4.740 0.000 0.000 0.303 237 N C -1.020 174.518 175.510 0.048 0.000 1.140 237 N CA -0.543 52.560 53.050 0.089 0.000 0.788 237 N CB 2.277 40.888 38.487 0.206 0.000 1.361 237 N HN 0.300 nan 8.380 nan 0.000 0.489 238 T N 1.702 116.289 114.554 0.057 0.000 2.779 238 T HA 0.424 4.774 4.350 0.000 0.000 0.280 238 T C 0.181 174.906 174.700 0.042 0.000 0.987 238 T CA -0.487 61.624 62.100 0.018 0.000 0.966 238 T CB 0.842 69.707 68.868 -0.004 0.000 0.933 238 T HN 0.168 nan 8.240 nan 0.000 0.442 239 L N 4.350 125.580 121.223 0.012 0.000 2.312 239 L HA 0.485 4.826 4.340 0.000 0.000 0.281 239 L C 0.986 177.838 176.870 -0.030 0.000 1.070 239 L CA -0.815 54.032 54.840 0.011 0.000 0.805 239 L CB 0.936 42.976 42.059 -0.031 0.000 1.174 239 L HN 0.756 nan 8.230 nan 0.000 0.434 240 N N 0.787 119.429 118.700 -0.097 0.000 2.566 240 N HA 0.320 5.060 4.740 0.000 0.000 0.299 240 N C 1.120 176.593 175.510 -0.062 0.000 1.277 240 N CA -0.232 52.754 53.050 -0.107 0.000 0.965 240 N CB 0.852 39.203 38.487 -0.227 0.000 1.142 240 N HN 0.505 nan 8.380 nan 0.000 0.596 241 G N -0.550 108.229 108.800 -0.034 0.000 2.545 241 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 241 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 241 G C 1.426 176.334 174.900 0.013 0.000 1.218 241 G CA 1.251 46.363 45.100 0.020 0.000 0.787 241 G HN 0.721 nan 8.290 nan 0.000 0.571 242 A N 0.181 122.985 122.820 -0.027 0.000 1.968 242 A HA 0.066 4.386 4.320 0.000 0.000 0.217 242 A C 2.597 180.168 177.584 -0.022 0.000 1.169 242 A CA 2.496 54.529 52.037 -0.007 0.000 0.638 242 A CB -0.877 18.132 19.000 0.014 0.000 0.812 242 A HN 0.604 nan 8.150 nan 0.000 0.446 243 T N -2.734 111.770 114.554 -0.083 0.000 3.023 243 T HA 0.207 4.557 4.350 0.000 0.000 0.266 243 T C 1.826 176.525 174.700 -0.003 0.000 1.093 243 T CA 1.336 63.431 62.100 -0.008 0.000 1.129 243 T CB -0.309 68.603 68.868 0.074 0.000 0.899 243 T HN 0.447 nan 8.240 nan 0.000 0.491 244 A N 1.542 124.342 122.820 -0.032 0.000 1.898 244 A HA 0.164 4.484 4.320 0.000 0.000 0.216 244 A C 2.273 179.773 177.584 -0.140 0.000 1.181 244 A CA 1.338 53.313 52.037 -0.103 0.000 0.620 244 A CB -0.917 18.074 19.000 -0.015 0.000 0.819 244 A HN 0.459 nan 8.150 nan 0.000 0.442 245 L N -0.120 121.086 121.223 -0.028 0.000 2.083 245 L HA -0.097 4.243 4.340 0.000 0.000 0.209 245 L C 2.407 179.268 176.870 -0.015 0.000 1.083 245 L CA 1.705 56.548 54.840 0.004 0.000 0.752 245 L CB -0.545 41.544 42.059 0.050 0.000 0.899 245 L HN 0.167 nan 8.230 nan 0.000 0.433 246 V N -1.389 118.521 119.914 -0.007 0.000 2.427 246 V HA -0.302 3.818 4.120 0.000 0.000 0.248 246 V C 2.236 178.296 176.094 -0.057 0.000 1.051 246 V CA 1.718 64.010 62.300 -0.014 0.000 1.048 246 V CB -0.796 31.034 31.823 0.012 0.000 0.666 246 V HN 0.592 nan 8.190 nan 0.000 0.456 247 Y N 1.565 121.741 120.300 -0.206 0.000 2.165 247 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 247 Y C 2.319 178.059 175.900 -0.268 0.000 1.155 247 Y CA 2.234 60.177 58.100 -0.261 0.000 1.164 247 Y CB -0.169 38.108 38.460 -0.304 0.000 0.978 247 Y HN 0.204 nan 8.280 nan 0.000 0.513 248 V N -1.616 118.140 119.914 -0.263 0.000 3.380 248 V HA 0.034 4.154 4.120 0.000 0.000 0.268 248 V C 1.652 177.678 176.094 -0.114 0.000 1.168 248 V CA 1.412 63.529 62.300 -0.305 0.000 1.156 248 V CB -0.457 31.087 31.823 -0.464 0.000 0.785 248 V HN 0.345 nan 8.190 nan 0.000 0.487 249 R N -0.452 119.992 120.500 -0.095 0.000 2.307 249 R HA 0.413 4.753 4.340 0.000 0.000 0.200 249 R C 0.625 176.850 176.300 -0.126 0.000 0.893 249 R CA -0.365 55.712 56.100 -0.039 0.000 1.042 249 R CB 0.388 30.694 30.300 0.011 0.000 1.059 249 R HN 0.330 nan 8.270 nan 0.000 0.530 250 I N 2.158 122.602 120.570 -0.211 0.000 2.692 250 I HA 0.028 4.198 4.170 0.000 0.000 0.284 250 I C -0.001 175.898 176.117 -0.363 0.000 1.159 250 I CA 0.547 61.696 61.300 -0.253 0.000 1.423 250 I CB 0.536 38.367 38.000 -0.282 0.000 1.380 250 I HN 0.102 nan 8.210 nan 0.000 0.580 251 R N 5.771 126.073 120.500 -0.330 0.000 2.548 251 R HA 0.302 4.642 4.340 0.000 0.000 0.280 251 R C -1.808 174.328 176.300 -0.273 0.000 1.061 251 R CA -0.621 55.236 56.100 -0.405 0.000 0.915 251 R CB 1.364 31.533 30.300 -0.218 0.000 1.210 251 R HN 0.373 nan 8.270 nan 0.000 0.442 252 Y N 3.059 123.332 120.300 -0.045 0.000 2.452 252 Y HA 0.426 4.976 4.550 0.000 0.000 0.348 252 Y C 1.294 177.186 175.900 -0.013 0.000 0.985 252 Y CA 0.300 58.384 58.100 -0.026 0.000 1.214 252 Y CB 0.721 39.167 38.460 -0.024 0.000 1.136 252 Y HN 0.975 nan 8.280 nan 0.000 0.523 253 G N 1.380 110.249 108.800 0.116 0.000 2.578 253 G HA2 -0.243 3.717 3.960 0.000 0.000 0.275 253 G HA3 -0.243 3.717 3.960 0.000 0.000 0.275 253 G C 0.601 175.527 174.900 0.043 0.000 1.271 253 G CA 0.640 45.783 45.100 0.071 0.000 0.941 253 G HN 1.205 nan 8.290 nan 0.000 0.564 254 V N -3.057 116.882 119.914 0.041 0.000 3.612 254 V HA 0.592 4.712 4.120 0.000 0.000 0.268 254 V C 2.388 178.506 176.094 0.040 0.000 1.365 254 V CA 1.646 63.963 62.300 0.029 0.000 1.044 254 V CB 0.176 32.014 31.823 0.024 0.000 0.820 254 V HN 1.896 nan 8.190 nan 0.000 0.444 255 G N 0.668 109.500 108.800 0.053 0.000 2.744 255 G HA2 -0.149 3.811 3.960 0.000 0.000 0.211 255 G HA3 -0.149 3.811 3.960 0.000 0.000 0.211 255 G C 0.883 175.837 174.900 0.090 0.000 1.143 255 G CA 0.950 46.088 45.100 0.064 0.000 0.788 255 G HN 0.574 nan 8.290 nan 0.000 0.534 256 D N -0.263 120.186 120.400 0.081 0.000 2.342 256 D HA 0.046 4.686 4.640 0.000 0.000 0.221 256 D C 1.521 177.830 176.300 0.016 0.000 1.101 256 D CA -0.210 53.835 54.000 0.075 0.000 0.837 256 D CB 0.024 40.871 40.800 0.079 0.000 0.938 256 D HN 0.043 nan 8.370 nan 0.000 0.508 257 D N -0.335 120.090 120.400 0.043 0.000 2.108 257 D HA -0.243 4.397 4.640 0.000 0.000 0.190 257 D C 1.608 177.935 176.300 0.046 0.000 0.995 257 D CA 0.981 54.998 54.000 0.029 0.000 0.834 257 D CB -0.366 40.466 40.800 0.053 0.000 0.967 257 D HN 0.302 nan 8.370 nan 0.000 0.446 258 F N 0.751 120.686 119.950 -0.025 0.000 2.161 258 F HA -0.082 4.445 4.527 0.000 0.000 0.300 258 F C 2.128 177.912 175.800 -0.027 0.000 1.089 258 F CA 2.194 60.181 58.000 -0.022 0.000 1.282 258 F CB -0.615 38.383 39.000 -0.004 0.000 1.010 258 F HN 0.024 nan 8.300 nan 0.000 0.485 259 G N 0.163 108.916 108.800 -0.078 0.000 2.442 259 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 259 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 259 G C 1.809 176.548 174.900 -0.268 0.000 1.141 259 G CA 0.865 45.861 45.100 -0.172 0.000 0.763 259 G HN 0.437 nan 8.290 nan 0.000 0.554 260 R N -0.587 119.766 120.500 -0.245 0.000 2.075 260 R HA -0.010 4.330 4.340 0.000 0.000 0.226 260 R C 2.545 178.712 176.300 -0.220 0.000 1.114 260 R CA 1.572 57.511 56.100 -0.269 0.000 0.972 260 R CB -0.762 29.397 30.300 -0.235 0.000 0.869 260 R HN 0.227 nan 8.270 nan 0.000 0.437 261 T N 0.364 114.799 114.554 -0.198 0.000 2.802 261 T HA -0.152 4.198 4.350 0.000 0.000 0.269 261 T C 1.558 176.114 174.700 -0.241 0.000 1.062 261 T CA 1.384 63.382 62.100 -0.170 0.000 1.133 261 T CB -0.038 68.746 68.868 -0.141 0.000 0.852 261 T HN 0.286 nan 8.240 nan 0.000 0.485 262 Q N -0.367 119.209 119.800 -0.374 0.000 2.373 262 Q HA 0.228 4.568 4.340 0.000 0.000 0.210 262 Q C 2.450 178.344 176.000 -0.178 0.000 0.913 262 Q CA 0.351 55.943 55.803 -0.350 0.000 0.911 262 Q CB 0.002 28.392 28.738 -0.581 0.000 1.040 262 Q HN 0.496 nan 8.270 nan 0.000 0.521 263 R N 0.442 120.831 120.500 -0.184 0.000 2.115 263 R HA -0.084 4.256 4.340 0.000 0.000 0.230 263 R C 2.118 178.420 176.300 0.003 0.000 1.111 263 R CA 1.044 57.078 56.100 -0.109 0.000 0.976 263 R CB 0.125 30.163 30.300 -0.436 0.000 0.870 263 R HN 0.343 nan 8.270 nan 0.000 0.445 264 Q N -0.179 119.586 119.800 -0.057 0.000 2.123 264 Q HA -0.114 4.226 4.340 0.000 0.000 0.199 264 Q C 2.136 178.184 176.000 0.079 0.000 0.966 264 Q CA 0.994 56.809 55.803 0.021 0.000 0.845 264 Q CB -0.088 28.689 28.738 0.064 0.000 0.907 264 Q HN 0.250 nan 8.270 nan 0.000 0.439 265 R N 0.877 121.386 120.500 0.015 0.000 2.075 265 R HA -0.143 4.197 4.340 0.000 0.000 0.232 265 R C 1.054 177.354 176.300 -0.001 0.000 1.126 265 R CA 1.697 57.796 56.100 -0.001 0.000 0.963 265 R CB 0.121 30.390 30.300 -0.053 0.000 0.858 265 R HN 0.157 nan 8.270 nan 0.000 0.435 266 D N 0.053 120.462 120.400 0.015 0.000 2.183 266 D HA -0.096 4.544 4.640 0.000 0.000 0.203 266 D C 0.765 177.083 176.300 0.029 0.000 0.969 266 D CA 0.531 54.540 54.000 0.015 0.000 0.842 266 D CB -0.263 40.555 40.800 0.030 0.000 0.957 266 D HN 0.131 nan 8.370 nan 0.000 0.484 270 Q N 0.766 120.420 119.800 -0.243 0.000 2.124 270 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 270 Q C 2.119 177.923 176.000 -0.327 0.000 0.977 270 Q CA 1.784 57.431 55.803 -0.260 0.000 0.850 270 Q CB -0.076 28.500 28.738 -0.270 0.000 0.901 270 Q HN 0.410 nan 8.270 nan 0.000 0.429 271 V N 1.093 120.715 119.914 -0.487 0.000 2.283 271 V HA -0.225 3.895 4.120 0.000 0.000 0.243 271 V C 2.453 178.385 176.094 -0.270 0.000 1.039 271 V CA 1.282 63.302 62.300 -0.467 0.000 1.016 271 V CB -0.663 30.744 31.823 -0.693 0.000 0.650 271 V HN 0.242 nan 8.190 nan 0.000 0.449 272 L N 0.364 121.453 121.223 -0.224 0.000 2.012 272 L HA -0.218 4.123 4.340 0.000 0.000 0.210 272 L C 2.465 179.269 176.870 -0.109 0.000 1.073 272 L CA 2.147 56.908 54.840 -0.132 0.000 0.748 272 L CB -0.921 41.081 42.059 -0.095 0.000 0.891 272 L HN 0.389 nan 8.230 nan 0.000 0.431 273 N N 0.563 119.192 118.700 -0.119 0.000 2.166 273 N HA -0.230 4.510 4.740 0.000 0.000 0.186 273 N C 1.771 177.223 175.510 -0.097 0.000 1.019 273 N CA 1.447 54.439 53.050 -0.097 0.000 0.856 273 N CB -0.026 38.402 38.487 -0.099 0.000 0.993 273 N HN 0.232 nan 8.380 nan 0.000 0.426 274 K N -0.419 119.908 120.400 -0.123 0.000 2.103 274 K HA 0.022 4.343 4.320 0.000 0.000 0.204 274 K C 1.640 178.187 176.600 -0.089 0.000 1.052 274 K CA 0.745 56.967 56.287 -0.109 0.000 0.945 274 K CB -0.029 32.391 32.500 -0.134 0.000 0.722 274 K HN -0.036 nan 8.250 nan 0.000 0.443 275 V N 1.972 121.830 119.914 -0.094 0.000 2.343 275 V HA -0.242 3.878 4.120 0.000 0.000 0.247 275 V C 2.442 178.505 176.094 -0.051 0.000 1.051 275 V CA 2.038 64.297 62.300 -0.068 0.000 1.036 275 V CB -0.483 31.302 31.823 -0.064 0.000 0.654 275 V HN 0.429 nan 8.190 nan 0.000 0.451 276 K N 0.329 120.698 120.400 -0.052 0.000 2.147 276 K HA -0.134 4.186 4.320 0.000 0.000 0.205 276 K C 1.852 178.428 176.600 -0.039 0.000 1.049 276 K CA 1.538 57.802 56.287 -0.039 0.000 0.936 276 K CB -0.371 32.108 32.500 -0.035 0.000 0.722 276 K HN 0.532 nan 8.250 nan 0.000 0.446 277 G N 0.100 108.872 108.800 -0.046 0.000 2.985 277 G HA2 -0.018 3.942 3.960 0.000 0.000 0.209 277 G HA3 -0.018 3.942 3.960 0.000 0.000 0.209 277 G C 0.031 174.908 174.900 -0.038 0.000 1.165 277 G CA -0.083 44.992 45.100 -0.041 0.000 0.776 277 G HN 0.159 nan 8.290 nan 0.000 0.541 278 T N 1.247 115.777 114.554 -0.039 0.000 2.728 278 T HA 0.324 4.674 4.350 0.000 0.000 0.296 278 T C 1.047 175.728 174.700 -0.031 0.000 0.940 278 T CA -0.438 61.641 62.100 -0.034 0.000 1.013 278 T CB 1.338 70.184 68.868 -0.035 0.000 0.912 278 T HN 0.012 nan 8.240 nan 0.000 0.484 279 R N 1.610 122.094 120.500 -0.028 0.000 2.254 279 R HA 0.109 4.449 4.340 0.000 0.000 0.193 279 R C 0.570 176.855 176.300 -0.025 0.000 0.929 279 R CA -0.035 56.048 56.100 -0.028 0.000 1.038 279 R CB 0.024 30.308 30.300 -0.026 0.000 1.009 279 R HN 0.608 nan 8.270 nan 0.000 0.512 280 D N 1.894 122.282 120.400 -0.021 0.000 2.363 280 D HA -0.030 4.610 4.640 0.000 0.000 0.263 280 D C 1.209 177.499 176.300 -0.016 0.000 1.258 280 D CA 0.080 54.069 54.000 -0.017 0.000 0.907 280 D CB 1.316 42.107 40.800 -0.014 0.000 1.107 280 D HN -0.222 nan 8.370 nan 0.000 0.495 281 V N 4.767 124.671 119.914 -0.017 0.000 2.332 281 V HA -0.204 3.916 4.120 0.000 0.000 0.248 281 V C 2.516 178.604 176.094 -0.010 0.000 1.055 281 V CA 2.190 64.481 62.300 -0.016 0.000 1.038 281 V CB -0.632 31.180 31.823 -0.018 0.000 0.651 281 V HN 0.761 nan 8.190 nan 0.000 0.450 282 G N -1.270 107.526 108.800 -0.007 0.000 2.471 282 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 282 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 282 G C 1.664 176.564 174.900 -0.001 0.000 1.125 282 G CA 1.395 46.493 45.100 -0.003 0.000 0.775 282 G HN 0.471 nan 8.290 nan 0.000 0.548 283 T N 0.848 115.400 114.554 -0.004 0.000 2.852 283 T HA 0.075 4.425 4.350 0.000 0.000 0.256 283 T C 2.461 177.160 174.700 -0.002 0.000 1.038 283 T CA 0.431 62.529 62.100 -0.003 0.000 1.141 283 T CB -0.126 68.738 68.868 -0.007 0.000 0.869 283 T HN 0.154 nan 8.240 nan 0.000 0.439 284 L N 0.944 122.163 121.223 -0.007 0.000 2.042 284 L HA -0.085 4.255 4.340 0.000 0.000 0.210 284 L C 2.487 179.359 176.870 0.003 0.000 1.076 284 L CA 0.827 55.663 54.840 -0.005 0.000 0.749 284 L CB -0.604 41.448 42.059 -0.012 0.000 0.893 284 L HN 0.236 nan 8.230 nan 0.000 0.432 285 L N -0.361 120.864 121.223 0.002 0.000 2.046 285 L HA -0.200 4.140 4.340 0.000 0.000 0.208 285 L C 2.630 179.508 176.870 0.014 0.000 1.077 285 L CA 2.101 56.946 54.840 0.007 0.000 0.747 285 L CB -1.542 40.520 42.059 0.005 0.000 0.896 285 L HN 0.334 nan 8.230 nan 0.000 0.432 286 T N 0.253 114.815 114.554 0.014 0.000 2.788 286 T HA -0.171 4.179 4.350 0.000 0.000 0.268 286 T C 2.140 176.856 174.700 0.027 0.000 1.044 286 T CA 0.891 63.003 62.100 0.020 0.000 1.139 286 T CB -0.197 68.681 68.868 0.017 0.000 0.867 286 T HN 0.184 nan 8.240 nan 0.000 0.454 287 L N 0.343 121.579 121.223 0.022 0.000 1.990 287 L HA -0.114 4.226 4.340 0.000 0.000 0.213 287 L C 2.568 179.463 176.870 0.041 0.000 1.072 287 L CA 1.396 56.253 54.840 0.029 0.000 0.755 287 L CB -0.593 41.475 42.059 0.016 0.000 0.889 287 L HN 0.261 nan 8.230 nan 0.000 0.432 288 L N -0.817 120.426 121.223 0.034 0.000 2.079 288 L HA -0.249 4.091 4.340 0.000 0.000 0.210 288 L C 2.605 179.503 176.870 0.046 0.000 1.081 288 L CA 1.505 56.369 54.840 0.040 0.000 0.752 288 L CB -0.476 41.602 42.059 0.031 0.000 0.896 288 L HN 0.324 nan 8.230 nan 0.000 0.433 289 T N -0.791 113.787 114.554 0.040 0.000 2.746 289 T HA -0.157 4.193 4.350 0.000 0.000 0.267 289 T C 1.828 176.561 174.700 0.054 0.000 1.039 289 T CA 1.015 63.140 62.100 0.042 0.000 1.142 289 T CB -0.005 68.883 68.868 0.035 0.000 0.866 289 T HN 0.152 nan 8.240 nan 0.000 0.444 290 K N 0.750 121.186 120.400 0.060 0.000 2.365 290 K HA 0.188 4.508 4.320 0.000 0.000 0.199 290 K C 1.969 178.628 176.600 0.098 0.000 1.045 290 K CA 0.623 56.956 56.287 0.076 0.000 0.962 290 K CB -0.267 32.280 32.500 0.078 0.000 0.759 290 K HN 0.420 nan 8.250 nan 0.000 0.469 291 I N 0.275 120.903 120.570 0.095 0.000 2.731 291 I HA -0.110 4.060 4.170 0.000 0.000 0.260 291 I C 1.952 178.137 176.117 0.112 0.000 1.138 291 I CA 0.258 61.628 61.300 0.116 0.000 1.461 291 I CB -0.025 38.040 38.000 0.108 0.000 1.128 291 I HN -0.026 nan 8.210 nan 0.000 0.438 292 L N 1.125 122.401 121.223 0.089 0.000 2.081 292 L HA -0.187 4.153 4.340 0.000 0.000 0.212 292 L C -0.190 176.736 176.870 0.094 0.000 1.080 292 L CA 1.721 56.611 54.840 0.084 0.000 0.754 292 L CB -2.230 39.867 42.059 0.063 0.000 0.893 292 L HN 0.238 nan 8.230 nan 0.000 0.433 293 P HA -0.130 nan 4.420 nan 0.000 0.215 293 P C 1.015 178.389 177.300 0.123 0.000 1.153 293 P CA 1.462 64.614 63.100 0.087 0.000 0.853 293 P CB -0.106 31.639 31.700 0.074 0.000 0.788 294 G N -0.514 108.384 108.800 0.164 0.000 3.882 294 G HA2 0.365 4.325 3.960 0.000 0.000 0.283 294 G HA3 0.365 4.325 3.960 0.000 0.000 0.283 294 G C -0.600 174.500 174.900 0.334 0.000 1.283 294 G CA 0.040 45.305 45.100 0.274 0.000 1.402 294 G HN 0.223 nan 8.290 nan 0.000 0.618 295 V N -0.303 119.770 119.914 0.266 0.000 3.078 295 V HA 0.856 4.976 4.120 0.000 0.000 0.311 295 V C -0.902 175.328 176.094 0.226 0.000 1.138 295 V CA -0.373 62.051 62.300 0.206 0.000 1.007 295 V CB 2.841 34.746 31.823 0.137 0.000 1.045 295 V HN 0.172 nan 8.190 nan 0.000 0.432 296 T N 2.910 117.586 114.554 0.203 0.000 3.237 296 T HA 0.596 4.946 4.350 0.000 0.000 0.319 296 T C -0.883 173.929 174.700 0.187 0.000 1.037 296 T CA -0.319 61.913 62.100 0.220 0.000 1.048 296 T CB 1.378 70.433 68.868 0.311 0.000 1.081 296 T HN 0.973 nan 8.240 nan 0.000 0.455 297 T N 1.332 115.905 114.554 0.031 0.000 2.821 297 T HA 0.495 4.845 4.350 0.000 0.000 0.306 297 T C -0.719 173.766 174.700 -0.358 0.000 1.313 297 T CA -0.731 61.201 62.100 -0.280 0.000 1.012 297 T CB 1.190 69.966 68.868 -0.154 0.000 1.298 297 T HN 0.505 nan 8.240 nan 0.000 0.502 298 N N 1.953 120.280 118.700 -0.622 0.000 2.275 298 N HA 0.238 4.978 4.740 0.000 0.000 0.236 298 N C -0.269 175.139 175.510 -0.171 0.000 1.154 298 N CA -0.328 52.548 53.050 -0.290 0.000 0.866 298 N CB -0.283 38.073 38.487 -0.219 0.000 1.093 298 N HN 0.581 nan 8.380 nan 0.000 0.515 299 I N 1.632 122.105 120.570 -0.160 0.000 2.352 299 I HA 0.097 4.268 4.170 0.000 0.000 0.290 299 I C 0.800 176.895 176.117 -0.037 0.000 1.036 299 I CA -0.654 60.602 61.300 -0.074 0.000 1.336 299 I CB 0.970 38.937 38.000 -0.055 0.000 1.407 299 I HN 0.167 nan 8.210 nan 0.000 0.497 300 S N 5.362 121.053 115.700 -0.015 0.000 2.596 300 S HA 0.080 4.550 4.470 0.000 0.000 0.260 300 S C 1.405 176.008 174.600 0.005 0.000 1.336 300 S CA -0.523 57.676 58.200 -0.001 0.000 0.993 300 S CB 1.363 64.566 63.200 0.006 0.000 0.923 300 S HN 0.521 nan 8.310 nan 0.000 0.567 301 V N -0.335 119.584 119.914 0.010 0.000 2.490 301 V HA -0.124 3.996 4.120 0.000 0.000 0.250 301 V C 2.283 178.385 176.094 0.014 0.000 1.061 301 V CA 2.074 64.382 62.300 0.013 0.000 1.064 301 V CB -1.689 30.142 31.823 0.014 0.000 0.670 301 V HN 0.852 nan 8.190 nan 0.000 0.461 302 N N 0.730 119.438 118.700 0.013 0.000 2.080 302 N HA -0.097 4.643 4.740 0.000 0.000 0.189 302 N C 1.056 176.578 175.510 0.019 0.000 1.036 302 N CA 1.238 54.297 53.050 0.015 0.000 0.846 302 N CB -0.281 38.215 38.487 0.015 0.000 1.015 302 N HN 0.776 nan 8.380 nan 0.000 0.423 306 G N 0.708 109.520 108.800 0.020 0.000 2.421 306 G HA2 -0.075 3.885 3.960 0.000 0.000 0.216 306 G HA3 -0.075 3.885 3.960 0.000 0.000 0.216 306 G C 1.473 176.395 174.900 0.037 0.000 1.171 306 G CA 1.398 46.512 45.100 0.023 0.000 0.775 306 G HN 0.432 nan 8.290 nan 0.000 0.543 307 L N 0.683 121.954 121.223 0.080 0.000 2.083 307 L HA -0.036 4.304 4.340 0.000 0.000 0.209 307 L C 3.392 180.314 176.870 0.087 0.000 1.083 307 L CA 0.942 55.877 54.840 0.160 0.000 0.752 307 L CB -0.361 41.784 42.059 0.143 0.000 0.899 307 L HN 0.307 nan 8.230 nan 0.000 0.433 308 A N 0.176 123.015 122.820 0.031 0.000 1.933 308 A HA -0.099 4.222 4.320 0.000 0.000 0.218 308 A C 2.382 179.930 177.584 -0.059 0.000 1.175 308 A CA 1.727 53.763 52.037 -0.002 0.000 0.628 308 A CB -1.069 17.931 19.000 -0.000 0.000 0.814 308 A HN 0.438 nan 8.150 nan 0.000 0.444 309 G N -0.725 108.029 108.800 -0.076 0.000 2.395 309 G HA2 0.131 4.091 3.960 0.000 0.000 0.214 309 G HA3 0.131 4.091 3.960 0.000 0.000 0.214 309 G C 1.545 176.299 174.900 -0.243 0.000 1.177 309 G CA 1.045 46.073 45.100 -0.120 0.000 0.794 309 G HN 0.687 nan 8.290 nan 0.000 0.532 310 G N 1.140 109.748 108.800 -0.320 0.000 2.475 310 G HA2 -0.018 3.942 3.960 0.000 0.000 0.220 310 G HA3 -0.018 3.942 3.960 0.000 0.000 0.220 310 G C 1.929 176.052 174.900 -1.295 0.000 1.125 310 G CA 1.688 46.304 45.100 -0.807 0.000 0.755 310 G HN 0.658 nan 8.290 nan 0.000 0.565 311 A N 0.628 123.080 122.820 -0.614 0.000 1.874 311 A HA 0.209 4.529 4.320 0.000 0.000 0.214 311 A C 2.379 179.811 177.584 -0.252 0.000 1.189 311 A CA 1.007 52.869 52.037 -0.291 0.000 0.615 311 A CB -0.243 18.771 19.000 0.024 0.000 0.830 311 A HN 0.327 nan 8.150 nan 0.000 0.443 312 I N 0.872 121.326 120.570 -0.194 0.000 2.286 312 I HA -0.239 3.932 4.170 0.000 0.000 0.248 312 I C 2.867 178.887 176.117 -0.161 0.000 1.115 312 I CA 1.687 62.903 61.300 -0.140 0.000 1.392 312 I CB -0.336 37.605 38.000 -0.098 0.000 1.065 312 I HN 0.548 nan 8.210 nan 0.000 0.418 313 S N -0.404 115.167 115.700 -0.216 0.000 2.341 313 S HA -0.023 4.447 4.470 0.000 0.000 0.216 313 S C 1.979 176.452 174.600 -0.212 0.000 1.034 313 S CA 1.064 59.153 58.200 -0.185 0.000 0.964 313 S CB -0.122 62.977 63.200 -0.169 0.000 0.882 313 S HN 0.296 nan 8.310 nan 0.000 0.469 314 S N 0.188 115.672 115.700 -0.360 0.000 2.541 314 S HA 0.388 4.858 4.470 0.000 0.000 0.219 314 S C 0.196 174.460 174.600 -0.559 0.000 1.025 314 S CA -0.377 57.618 58.200 -0.341 0.000 0.917 314 S CB -0.556 62.501 63.200 -0.240 0.000 0.859 314 S HN 0.483 nan 8.310 nan 0.000 0.584 318 Y N 2.823 123.154 120.300 0.051 0.000 2.597 318 Y HA 0.234 4.784 4.550 0.000 0.000 0.336 318 Y C -1.372 174.539 175.900 0.019 0.000 1.216 318 Y CA -1.623 56.507 58.100 0.051 0.000 1.463 318 Y CB -0.654 37.846 38.460 0.067 0.000 1.303 318 Y HN -0.050 nan 8.280 nan 0.000 0.576 322 Q N 1.672 121.663 119.800 0.318 0.000 2.413 322 Q HA 0.897 5.238 4.340 0.000 0.000 0.276 322 Q C -1.846 174.170 176.000 0.028 0.000 1.099 322 Q CA -0.862 55.047 55.803 0.175 0.000 0.814 322 Q CB 3.272 32.048 28.738 0.064 0.000 1.379 322 Q HN 0.462 nan 8.270 nan 0.000 0.436 323 F N -0.089 119.631 119.950 -0.384 0.000 2.662 323 F HA 0.733 5.260 4.527 0.000 0.000 0.312 323 F C -1.660 173.884 175.800 -0.427 0.000 1.113 323 F CA -0.983 56.646 58.000 -0.618 0.000 0.951 323 F CB 2.163 40.317 39.000 -1.411 0.000 1.344 323 F HN 0.746 nan 8.300 nan 0.000 0.462 324 R N 3.966 123.827 120.500 -1.065 0.000 2.626 324 R HA 0.667 5.007 4.340 0.000 0.000 0.274 324 R C -2.503 173.192 176.300 -1.009 0.000 1.031 324 R CA -0.672 54.933 56.100 -0.826 0.000 0.898 324 R CB 1.740 31.781 30.300 -0.432 0.000 1.222 324 R HN 0.621 nan 8.270 nan 0.000 0.455 325 L N 4.688 125.428 121.223 -0.806 0.000 2.381 325 L HA 0.622 4.962 4.340 0.000 0.000 0.268 325 L C -2.113 174.559 176.870 -0.329 0.000 0.997 325 L CA -2.266 52.226 54.840 -0.579 0.000 0.818 325 L CB 1.708 43.388 42.059 -0.632 0.000 1.310 325 L HN 0.663 nan 8.230 nan 0.000 0.416 326 P HA 0.150 nan 4.420 nan 0.000 0.273 326 P C -0.569 176.627 177.300 -0.173 0.000 1.250 326 P CA -0.396 62.577 63.100 -0.212 0.000 0.793 326 P CB 0.954 32.548 31.700 -0.177 0.000 1.011 327 E N -0.237 119.904 120.200 -0.100 0.000 2.349 327 E HA 0.105 4.455 4.350 0.000 0.000 0.262 327 E C -0.129 176.535 176.600 0.107 0.000 1.088 327 E CA -0.615 55.753 56.400 -0.054 0.000 0.899 327 E CB 0.278 29.985 29.700 0.012 0.000 1.044 327 E HN 0.400 nan 8.360 nan 0.000 0.420 328 D N 1.140 121.585 120.400 0.075 0.000 2.658 328 D HA -0.067 4.573 4.640 0.000 0.000 0.230 328 D C 1.010 177.294 176.300 -0.027 0.000 1.118 328 D CA 1.473 55.504 54.000 0.052 0.000 0.848 328 D CB 0.595 41.412 40.800 0.029 0.000 1.160 328 D HN 0.827 nan 8.370 nan 0.000 0.497 329 G N 2.407 111.101 108.800 -0.177 0.000 2.189 329 G HA2 -0.320 3.640 3.960 0.000 0.000 0.267 329 G HA3 -0.320 3.640 3.960 0.000 0.000 0.267 329 G C 0.777 175.557 174.900 -0.199 0.000 0.975 329 G CA 0.465 45.428 45.100 -0.228 0.000 0.644 329 G HN 0.747 nan 8.290 nan 0.000 0.537 330 A N -0.796 121.955 122.820 -0.115 0.000 2.500 330 A HA 0.744 5.064 4.320 0.000 0.000 0.267 330 A C 0.346 177.952 177.584 0.037 0.000 1.290 330 A CA 0.823 52.843 52.037 -0.029 0.000 0.928 330 A CB -0.100 18.903 19.000 0.005 0.000 1.066 330 A HN 1.635 nan 8.150 nan 0.000 0.516 331 F N -2.683 117.208 119.950 -0.098 0.000 2.789 331 F HA 0.768 5.295 4.527 0.000 0.000 0.319 331 F C -0.612 175.146 175.800 -0.070 0.000 1.168 331 F CA -0.719 57.226 58.000 -0.091 0.000 0.934 331 F CB 0.967 39.908 39.000 -0.098 0.000 1.375 331 F HN -0.020 nan 8.300 nan 0.000 0.480 332 S N 0.575 116.376 115.700 0.168 0.000 2.548 332 S HA 0.822 5.292 4.470 0.000 0.000 0.276 332 S C -1.074 173.642 174.600 0.193 0.000 1.129 332 S CA -0.410 57.812 58.200 0.036 0.000 0.931 332 S CB 1.311 64.505 63.200 -0.010 0.000 1.068 332 S HN 1.462 nan 8.310 nan 0.000 0.480 333 A N 2.508 125.406 122.820 0.131 0.000 2.376 333 A HA 0.631 4.951 4.320 0.000 0.000 0.298 333 A C 0.266 177.859 177.584 0.015 0.000 1.271 333 A CA -0.507 51.587 52.037 0.095 0.000 0.926 333 A CB -0.864 18.182 19.000 0.076 0.000 1.141 333 A HN 1.739 nan 8.150 nan 0.000 0.539 334 V N -0.063 119.840 119.914 -0.017 0.000 2.823 334 V HA 0.545 4.665 4.120 0.000 0.000 0.312 334 V C -0.666 175.380 176.094 -0.081 0.000 1.072 334 V CA -1.121 61.149 62.300 -0.050 0.000 0.937 334 V CB 2.123 33.910 31.823 -0.060 0.000 1.013 334 V HN 0.620 nan 8.190 nan 0.000 0.430 335 D N 2.743 123.108 120.400 -0.059 0.000 2.380 335 D HA 0.492 5.132 4.640 0.000 0.000 0.230 335 D C 0.227 176.490 176.300 -0.062 0.000 1.154 335 D CA 0.285 54.255 54.000 -0.051 0.000 0.859 335 D CB 1.844 42.630 40.800 -0.023 0.000 1.045 335 D HN 0.767 nan 8.370 nan 0.000 0.495 336 V N 0.117 119.978 119.914 -0.088 0.000 3.352 336 V HA 0.352 4.472 4.120 0.000 0.000 0.299 336 V C 1.210 177.304 176.094 0.001 0.000 1.228 336 V CA -0.588 61.670 62.300 -0.070 0.000 1.017 336 V CB 1.183 32.898 31.823 -0.179 0.000 1.237 336 V HN 0.232 nan 8.190 nan 0.000 0.472 337 D N 0.519 120.947 120.400 0.046 0.000 2.144 337 D HA -0.088 4.552 4.640 0.000 0.000 0.199 337 D C 1.932 178.293 176.300 0.101 0.000 0.984 337 D CA 1.937 55.982 54.000 0.075 0.000 0.834 337 D CB -0.021 40.836 40.800 0.095 0.000 0.955 337 D HN 0.764 nan 8.370 nan 0.000 0.465 338 A N 0.552 123.456 122.820 0.139 0.000 2.209 338 A HA 0.335 4.655 4.320 0.000 0.000 0.212 338 A C 1.308 178.985 177.584 0.155 0.000 1.158 338 A CA 1.383 53.538 52.037 0.197 0.000 0.742 338 A CB -0.174 18.998 19.000 0.288 0.000 0.790 338 A HN 0.383 nan 8.150 nan 0.000 0.472 339 G N -0.586 108.259 108.800 0.075 0.000 2.378 339 G HA2 -0.154 3.806 3.960 0.000 0.000 0.198 339 G HA3 -0.154 3.806 3.960 0.000 0.000 0.198 339 G C -0.477 174.421 174.900 -0.003 0.000 1.223 339 G CA -0.191 44.936 45.100 0.046 0.000 1.088 339 G HN 0.483 nan 8.290 nan 0.000 0.530 340 N N 0.658 119.355 118.700 -0.005 0.000 2.406 340 N HA 0.434 5.175 4.740 0.000 0.000 0.251 340 N C 0.336 175.822 175.510 -0.041 0.000 1.069 340 N CA 0.467 53.501 53.050 -0.028 0.000 0.947 340 N CB 0.948 39.428 38.487 -0.012 0.000 1.111 340 N HN 1.221 nan 8.380 nan 0.000 0.497 341 V N 1.687 121.552 119.914 -0.082 0.000 3.019 341 V HA 0.602 4.722 4.120 0.000 0.000 0.317 341 V C -0.125 175.941 176.094 -0.046 0.000 1.094 341 V CA -1.006 61.249 62.300 -0.075 0.000 1.000 341 V CB 1.788 33.517 31.823 -0.156 0.000 1.060 341 V HN 0.341 nan 8.190 nan 0.000 0.443 342 L N 2.777 123.993 121.223 -0.013 0.000 2.283 342 L HA 0.745 5.085 4.340 0.000 0.000 0.281 342 L C 0.476 177.409 176.870 0.105 0.000 1.033 342 L CA -0.501 54.333 54.840 -0.011 0.000 0.848 342 L CB 0.980 42.834 42.059 -0.341 0.000 1.226 342 L HN 0.899 nan 8.230 nan 0.000 0.429 343 A N 5.096 128.015 122.820 0.166 0.000 2.320 343 A HA 0.598 4.918 4.320 0.000 0.000 0.287 343 A C -0.036 177.661 177.584 0.189 0.000 1.181 343 A CA -0.391 51.790 52.037 0.240 0.000 0.831 343 A CB 0.258 19.367 19.000 0.182 0.000 1.102 343 A HN 0.684 nan 8.150 nan 0.000 0.513 344 I N 2.876 123.507 120.570 0.102 0.000 2.352 344 I HA 0.071 4.241 4.170 0.000 0.000 0.290 344 I C 0.455 176.527 176.117 -0.075 0.000 1.036 344 I CA -0.199 60.995 61.300 -0.177 0.000 1.336 344 I CB 1.299 38.744 38.000 -0.924 0.000 1.407 344 I HN 0.914 nan 8.210 nan 0.000 0.497 345 D N 3.407 123.786 120.400 -0.036 0.000 2.178 345 D HA -0.140 4.500 4.640 0.000 0.000 0.202 345 D C 0.329 176.641 176.300 0.019 0.000 0.974 345 D CA 0.864 54.875 54.000 0.018 0.000 0.841 345 D CB 0.146 40.948 40.800 0.003 0.000 0.953 345 D HN 0.326 nan 8.370 nan 0.000 0.478 346 D N -1.260 119.099 120.400 -0.069 0.000 2.440 346 D HA 0.128 4.768 4.640 0.000 0.000 0.252 346 D C -0.772 175.469 176.300 -0.099 0.000 1.180 346 D CA -0.767 53.212 54.000 -0.035 0.000 0.894 346 D CB 0.285 41.058 40.800 -0.045 0.000 1.111 346 D HN 0.128 nan 8.370 nan 0.000 0.544 347 W N 1.881 123.172 121.300 -0.016 0.000 2.576 347 W HA 0.003 4.663 4.660 0.000 0.000 0.270 347 W C 1.642 178.146 176.519 -0.025 0.000 1.255 347 W CA 0.011 57.335 57.345 -0.035 0.000 1.314 347 W CB 0.525 29.949 29.460 -0.060 0.000 1.101 347 W HN 0.356 nan 8.180 nan 0.000 0.595 348 D N -0.006 120.518 120.400 0.207 0.000 2.117 348 D HA -0.161 4.479 4.640 0.000 0.000 0.197 348 D C 2.209 178.545 176.300 0.060 0.000 0.987 348 D CA 1.841 55.936 54.000 0.157 0.000 0.829 348 D CB -0.784 40.101 40.800 0.142 0.000 0.961 348 D HN 0.109 nan 8.370 nan 0.000 0.460 349 A N 0.804 123.592 122.820 -0.052 0.000 1.929 349 A HA 0.081 4.401 4.320 0.000 0.000 0.216 349 A C 2.275 179.554 177.584 -0.508 0.000 1.176 349 A CA 1.757 53.631 52.037 -0.270 0.000 0.628 349 A CB -0.553 18.278 19.000 -0.281 0.000 0.816 349 A HN 0.213 nan 8.150 nan 0.000 0.444 350 A N 0.068 122.715 122.820 -0.288 0.000 1.902 350 A HA -0.171 4.149 4.320 0.000 0.000 0.217 350 A C 2.266 179.898 177.584 0.081 0.000 1.181 350 A CA 1.576 53.510 52.037 -0.172 0.000 0.623 350 A CB -0.435 18.432 19.000 -0.223 0.000 0.818 350 A HN 0.547 nan 8.150 nan 0.000 0.443 351 R N -0.847 119.753 120.500 0.166 0.000 2.066 351 R HA -0.123 4.217 4.340 0.000 0.000 0.232 351 R C 2.352 178.725 176.300 0.122 0.000 1.131 351 R CA 1.450 57.715 56.100 0.276 0.000 0.955 351 R CB -0.361 30.120 30.300 0.302 0.000 0.851 351 R HN 0.785 nan 8.270 nan 0.000 0.432 352 E N 0.313 120.466 120.200 -0.079 0.000 2.118 352 E HA -0.237 4.113 4.350 0.000 0.000 0.195 352 E C 1.663 178.109 176.600 -0.257 0.000 0.992 352 E CA 1.463 57.579 56.400 -0.473 0.000 0.804 352 E CB 0.015 29.354 29.700 -0.601 0.000 0.741 352 E HN 0.572 nan 8.360 nan 0.000 0.458 353 H N -0.547 118.285 119.070 -0.397 0.000 2.333 353 H HA -0.096 4.460 4.556 0.000 0.000 0.302 353 H C 2.358 177.419 175.328 -0.444 0.000 1.075 353 H CA 0.871 56.451 56.048 -0.780 0.000 1.348 353 H CB 0.047 29.425 29.762 -0.640 0.000 1.393 353 H HN 0.193 nan 8.280 nan 0.000 0.509 354 L N 1.451 122.749 121.223 0.125 0.000 2.046 354 L HA -0.207 4.133 4.340 0.000 0.000 0.208 354 L C 2.130 179.131 176.870 0.218 0.000 1.077 354 L CA 1.593 56.597 54.840 0.272 0.000 0.747 354 L CB -0.366 41.901 42.059 0.347 0.000 0.896 354 L HN 0.205 nan 8.230 nan 0.000 0.432 355 Q N -1.169 118.756 119.800 0.209 0.000 2.172 355 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 355 Q C 2.261 178.395 176.000 0.223 0.000 0.964 355 Q CA 0.849 56.835 55.803 0.306 0.000 0.855 355 Q CB -0.156 28.773 28.738 0.318 0.000 0.918 355 Q HN 0.397 nan 8.270 nan 0.000 0.444 356 R N 0.310 120.842 120.500 0.054 0.000 2.073 356 R HA -0.126 4.214 4.340 0.000 0.000 0.234 356 R C 2.064 178.371 176.300 0.012 0.000 1.134 356 R CA 1.158 57.279 56.100 0.034 0.000 0.952 356 R CB -0.707 29.585 30.300 -0.012 0.000 0.850 356 R HN 0.303 nan 8.270 nan 0.000 0.433 357 F N 1.023 120.842 119.950 -0.218 0.000 2.269 357 F HA -0.082 4.445 4.527 0.000 0.000 0.301 357 F C 1.849 177.504 175.800 -0.242 0.000 1.082 357 F CA 1.075 58.893 58.000 -0.303 0.000 1.360 357 F CB 0.015 38.624 39.000 -0.652 0.000 1.041 357 F HN -0.097 nan 8.300 nan 0.000 0.512 358 I N -1.683 118.686 120.570 -0.334 0.000 2.685 358 I HA -0.146 4.024 4.170 0.000 0.000 0.251 358 I C 1.218 176.987 176.117 -0.581 0.000 1.102 358 I CA 0.658 61.608 61.300 -0.583 0.000 1.442 358 I CB -0.404 37.285 38.000 -0.518 0.000 1.194 358 I HN -0.076 nan 8.210 nan 0.000 0.448 359 Y N 0.998 121.240 120.300 -0.096 0.000 2.458 359 Y HA 0.140 4.690 4.550 0.000 0.000 0.256 359 Y C 1.113 176.981 175.900 -0.053 0.000 1.159 359 Y CA -0.448 57.618 58.100 -0.057 0.000 1.261 359 Y CB -0.147 38.316 38.460 0.005 0.000 1.119 359 Y HN 0.134 nan 8.280 nan 0.000 0.524 360 E N 0.257 120.475 120.200 0.030 0.000 3.425 360 E HA -0.394 3.956 4.350 0.000 0.000 0.407 360 E C 0.904 177.540 176.600 0.060 0.000 1.572 360 E CA 1.630 58.032 56.400 0.003 0.000 1.556 360 E CB -1.153 28.499 29.700 -0.080 0.000 1.586 360 E HN 0.562 nan 8.360 nan 0.000 0.451 361 D N 0.797 121.216 120.400 0.032 0.000 2.310 361 D HA -0.083 4.557 4.640 0.000 0.000 0.212 361 D C 1.536 177.874 176.300 0.062 0.000 0.965 361 D CA 1.666 55.693 54.000 0.044 0.000 0.879 361 D CB -0.518 40.293 40.800 0.018 0.000 0.921 361 D HN 0.272 nan 8.370 nan 0.000 0.510 362 T N 0.866 115.468 114.554 0.079 0.000 2.822 362 T HA -0.139 4.211 4.350 0.000 0.000 0.270 362 T C 1.831 176.574 174.700 0.072 0.000 1.064 362 T CA 1.727 63.878 62.100 0.084 0.000 1.131 362 T CB -0.236 68.718 68.868 0.144 0.000 0.858 362 T HN 0.361 nan 8.240 nan 0.000 0.483 363 V N -1.200 118.783 119.914 0.115 0.000 3.342 363 V HA 0.280 4.400 4.120 0.000 0.000 0.322 363 V C 1.034 177.210 176.094 0.138 0.000 1.370 363 V CA 0.045 62.421 62.300 0.127 0.000 1.170 363 V CB -0.124 31.846 31.823 0.247 0.000 1.101 363 V HN 0.029 nan 8.190 nan 0.000 0.442 364 D N 2.130 122.589 120.400 0.099 0.000 2.264 364 D HA 0.016 4.656 4.640 0.000 0.000 0.208 364 D C -0.463 175.865 176.300 0.046 0.000 0.966 364 D CA 1.060 55.113 54.000 0.088 0.000 0.864 364 D CB -0.975 39.863 40.800 0.063 0.000 0.933 364 D HN 0.450 nan 8.370 nan 0.000 0.499 365 P HA 0.009 nan 4.420 nan 0.000 0.221 365 P C 1.427 178.687 177.300 -0.066 0.000 1.150 365 P CA 0.701 63.789 63.100 -0.020 0.000 0.800 365 P CB 0.240 31.922 31.700 -0.029 0.000 0.787 366 I N -2.951 117.545 120.570 -0.124 0.000 2.494 366 I HA -0.120 4.050 4.170 0.000 0.000 0.250 366 I C 1.213 177.087 176.117 -0.405 0.000 1.112 366 I CA 1.266 62.364 61.300 -0.337 0.000 1.438 366 I CB -0.066 37.588 38.000 -0.576 0.000 1.111 366 I HN -0.094 nan 8.210 nan 0.000 0.431 367 Y N 0.603 120.926 120.300 0.039 0.000 2.500 367 Y HA 0.472 5.022 4.550 0.000 0.000 0.246 367 Y C 1.087 177.015 175.900 0.046 0.000 1.146 367 Y CA 0.007 58.137 58.100 0.051 0.000 1.230 367 Y CB 0.167 38.669 38.460 0.070 0.000 1.214 367 Y HN 0.160 nan 8.280 nan 0.000 0.526 368 G N 1.644 110.530 108.800 0.143 0.000 2.796 368 G HA2 -0.205 3.755 3.960 0.000 0.000 0.226 368 G HA3 -0.205 3.755 3.960 0.000 0.000 0.226 368 G C -2.829 172.139 174.900 0.113 0.000 1.381 368 G CA -0.945 44.216 45.100 0.103 0.000 0.867 368 G HN 0.032 nan 8.290 nan 0.000 0.552 369 P HA 0.519 nan 4.420 nan 0.000 0.276 369 P C -0.491 176.846 177.300 0.062 0.000 1.244 369 P CA -0.022 63.115 63.100 0.063 0.000 0.801 369 P CB 1.870 33.593 31.700 0.039 0.000 1.006 370 S N -0.292 115.437 115.700 0.049 0.000 2.541 370 S HA 0.377 4.847 4.470 0.000 0.000 0.280 370 S C 0.926 175.524 174.600 -0.002 0.000 1.112 370 S CA -0.379 57.841 58.200 0.035 0.000 0.925 370 S CB 0.926 64.162 63.200 0.060 0.000 1.067 370 S HN 0.356 nan 8.310 nan 0.000 0.479 371 T N 2.257 116.798 114.554 -0.022 0.000 2.942 371 T HA 0.109 4.459 4.350 0.000 0.000 0.265 371 T C 0.474 175.113 174.700 -0.102 0.000 1.062 371 T CA 0.656 62.726 62.100 -0.050 0.000 1.139 371 T CB -0.137 68.704 68.868 -0.045 0.000 0.883 371 T HN 0.523 nan 8.240 nan 0.000 0.468 372 E N 2.696 122.815 120.200 -0.136 0.000 2.437 372 E HA 0.127 4.477 4.350 0.000 0.000 0.263 372 E C 0.280 176.638 176.600 -0.404 0.000 1.030 372 E CA 0.409 56.621 56.400 -0.314 0.000 0.934 372 E CB 0.677 30.140 29.700 -0.396 0.000 0.943 372 E HN 0.448 nan 8.360 nan 0.000 0.444 373 T N 0.131 114.337 114.554 -0.581 0.000 2.886 373 T HA 0.617 4.967 4.350 0.000 0.000 0.292 373 T C -0.759 173.513 174.700 -0.713 0.000 1.012 373 T CA -0.773 61.045 62.100 -0.470 0.000 0.982 373 T CB 0.481 69.208 68.868 -0.234 0.000 1.018 373 T HN 0.239 nan 8.240 nan 0.000 0.451 374 Y N 0.928 121.117 120.300 -0.184 0.000 2.528 374 Y HA 0.712 5.262 4.550 0.000 0.000 0.335 374 Y C 1.209 176.946 175.900 -0.272 0.000 1.093 374 Y CA 0.086 57.995 58.100 -0.319 0.000 1.134 374 Y CB 1.750 39.798 38.460 -0.687 0.000 1.253 374 Y HN 1.405 nan 8.280 nan 0.000 0.478 375 G N 1.006 109.732 108.800 -0.123 0.000 2.846 375 G HA2 0.145 4.105 3.960 0.000 0.000 0.660 375 G HA3 0.145 4.105 3.960 0.000 0.000 0.660 375 G C -0.699 174.286 174.900 0.141 0.000 1.464 375 G CA -0.384 44.691 45.100 -0.042 0.000 0.891 375 G HN 1.284 nan 8.290 nan 0.000 0.552 376 S N -0.885 114.935 115.700 0.200 0.000 2.569 376 S HA 0.758 5.228 4.470 0.000 0.000 0.280 376 S C -0.220 174.511 174.600 0.218 0.000 1.111 376 S CA 0.264 58.583 58.200 0.199 0.000 0.887 376 S CB 2.524 65.782 63.200 0.098 0.000 1.095 376 S HN 1.242 nan 8.310 nan 0.000 0.476 377 E N 0.000 120.277 120.200 0.128 0.000 2.725 377 E HA 0.000 4.350 4.350 0.000 0.000 0.291 377 E CA 0.000 56.297 56.400 -0.172 0.000 0.976 377 E CB 0.000 29.547 29.700 -0.255 0.000 0.812 377 E HN 0.000 nan 8.360 nan 0.000 0.440